(16R)-16-[5-(1,3-benzothiazol-5-yl)-1H-imidazol-2-yl]-4-chloro-3-fluorospiro[10,17-diazatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione

C29H21ClFN5O2S — CID 167209401

IUPAC(16R)-16-[5-(1,3-benzothiazol-5-yl)-1H-imidazol-2-yl]-4-chloro-3-fluorospiro[10,17-diazatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione
SMILESO=C1NC2(CC2)Cc2ccc(Cl)c(F)c2-c2cc(=O)n3c(c21)CC[C@@H]3c1ncc(-c2ccc3scnc3c2)[nH]1
InChIInChI=1S/C29H21ClFN5O2S/c30-17-3-1-15-11-29(7-8-29)35-28(38)25-16(24(15)26(17)31)10-23(37)36-20(25)4-5-21(36)27-32-12-19(34-27)14-2-6-22-18(9-14)33-13-39-22/h1-3,6,9-10,12-13,21H,4-5,7-8,11H2,(H,32,34)(H,35,38)/t21-/m1/s1
InChIKeyWNVBAWFYFLWKIP-OAQYLSRUSA-N
MW558.04 g/mol
LogP5.66
Rot. Bonds2

About (16R)-16-[5-(1,3-benzothiazol-5-yl)-1H-imidazol-2-yl]-4-chloro-3-fluorospiro[10,17-diazatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione

(16R)-16-[5-(1,3-benzothiazol-5-yl)-1H-imidazol-2-yl]-4-chloro-3-fluorospiro[10,17-diazatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione (PubChem CID 167209401) has the molecular formula C29H21ClFN5O2S and a molecular weight of 558.04 g/mol. Its IUPAC name is (16R)-16-[5-(1,3-benzothiazol-5-yl)-1H-imidazol-2-yl]-4-chloro-3-fluorospiro[10,17-diazatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione.

Molecular Properties

Compound Name(16R)-16-[5-(1,3-benzothiazol-5-yl)-1H-imidazol-2-yl]-4-chloro-3-fluorospiro[10,17-diazatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione
PubChem CID167209401
Molecular FormulaC29H21ClFN5O2S
Molecular Weight558.04 g/mol
Exact Mass557.11
IUPAC Name(16R)-16-[5-(1,3-benzothiazol-5-yl)-1H-imidazol-2-yl]-4-chloro-3-fluorospiro[10,17-diazatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione
SMILESO=C1NC2(CC2)Cc2ccc(Cl)c(F)c2-c2cc(=O)n3c(c21)CC[C@@H]3c1ncc(-c2ccc3scnc3c2)[nH]1
InChIInChI=1S/C29H21ClFN5O2S/c30-17-3-1-15-11-29(7-8-29)35-28(38)25-16(24(15)26(17)31)10-23(37)36-20(25)4-5-21(36)27-32-12-19(34-27)14-2-6-22-18(9-14)33-13-39-22/h1-3,6,9-10,12-13,21H,4-5,7-8,11H2,(H,32,34)(H,35,38)/t21-/m1/s1
InChIKeyWNVBAWFYFLWKIP-OAQYLSRUSA-N
XLogP5.66
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.04
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (16R)-16-[5-(1,3-benzothiazol-5-yl)-1H-imidazol-2-yl]-4-chloro-3-fluorospiro[10,17-diazatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(16R)-4-chloro-3-fluoro-16-[5-(2-methyl-1,3-benzothiazol-5-yl)-1H-imidazol-2-yl]spiro[10,17-diazatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione
CID 167209397
(16S)-4-chloro-3-fluoro-16-(5-imidazo[1,2-a]pyridin-7-yl-1H-imidazol-2-yl)spiro[10,17-diazatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione
CID 167209352
(16R)-16-[5-(1,2,3-benzothiadiazol-5-yl)-1H-imidazol-2-yl]-4-chloro-3-fluorospiro[17-azatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione
CID 167544003
(16R)-4-chloro-3-fluoro-16-[5-(1H-indol-5-yl)-1H-imidazol-2-yl]spiro[17-azatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione
CID 167603969
methyl N-[4-[2-[(1S)-1-(15-chloro-16-fluoro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate;sulfane
CID 167661292
(3S)-7-(6-amino-3-chloro-2-fluorophenyl)-3-[5-(5-chloro-2-fluoro-4-pyridinyl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 162684137
(3S,8aR)-3-[5-(3H-benzimidazol-5-yl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 169082536
4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]-N-methylthiophene-2-carboxamide
CID 134314676
[(2S)-2-[5-[4-[4-[2-(1-phosphanylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]phosphane
CID 126554399
2-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]azepane
CID 64570784
(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-(5-phenyl-1H-imidazol-2-yl)-2,3-dihydro-1H-indolizin-5-one
CID 118106087
methyl N-[14-[4-(3,6-dichloro-2-fluorophenyl)-2-oxo-1,3-diazinan-1-yl]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 78055911

Frequently Asked Questions

What is the IUPAC name of (16R)-16-[5-(1,3-benzothiazol-5-yl)-1H-imidazol-2-yl]-4-chloro-3-fluorospiro[10,17-diazatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione?
The IUPAC name of (16R)-16-[5-(1,3-benzothiazol-5-yl)-1H-imidazol-2-yl]-4-chloro-3-fluorospiro[10,17-diazatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione (CID 167209401) is (16R)-16-[5-(1,3-benzothiazol-5-yl)-1H-imidazol-2-yl]-4-chloro-3-fluorospiro[10,17-diazatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione.
What is the SMILES notation for (16R)-16-[5-(1,3-benzothiazol-5-yl)-1H-imidazol-2-yl]-4-chloro-3-fluorospiro[10,17-diazatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione?
The canonical SMILES for (16R)-16-[5-(1,3-benzothiazol-5-yl)-1H-imidazol-2-yl]-4-chloro-3-fluorospiro[10,17-diazatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione is O=C1NC2(CC2)Cc2ccc(Cl)c(F)c2-c2cc(=O)n3c(c21)CC[C@@H]3c1ncc(-c2ccc3scnc3c2)[nH]1.
What is the InChIKey of (16R)-16-[5-(1,3-benzothiazol-5-yl)-1H-imidazol-2-yl]-4-chloro-3-fluorospiro[10,17-diazatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione?
The InChIKey is WNVBAWFYFLWKIP-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H21ClFN5O2S/c30-17-3-1-15-11-29(7-8-29)35-28(38)25-16(24(15)26(17)31)10-23(37)36-20(25)4-5-21(36)27-32-12-19(34-27)14-2-6-22-18(9-14)33-13-39-22/h1-3,6,9-10,12-13,21H,4-5,7-8,11H2,(H,32,34)(H,35,38)/t21-/m1/s1.
What are the key properties of (16R)-16-[5-(1,3-benzothiazol-5-yl)-1H-imidazol-2-yl]-4-chloro-3-fluorospiro[10,17-diazatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione?
(16R)-16-[5-(1,3-benzothiazol-5-yl)-1H-imidazol-2-yl]-4-chloro-3-fluorospiro[10,17-diazatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione has a molecular weight of 558.04 g/mol, XLogP of 5.66, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-16-[5-(1,3-benzothiazol-5-yl)-1H-imidazol-2-yl]-4-chloro-3-fluorospiro[10,17-diazatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione is sourced from PubChem (CID 167209401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).