tert-butyl N-[5-[(4-chlorophenyl)methyl]-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-4-oxo-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate

C23H24ClF2N3O4S — CID 175163424

IUPACtert-butyl N-[5-[(4-chlorophenyl)methyl]-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-4-oxo-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NN1CSC2=C1C(=O)C(Cc1ccc(Cl)cc1)C=C2C(=O)N[C@@H]1CC1(F)F
InChIInChI=1S/C23H24ClF2N3O4S/c1-22(2,3)33-21(32)28-29-11-34-19-15(20(31)27-16-10-23(16,25)26)9-13(18(30)17(19)29)8-12-4-6-14(24)7-5-12/h4-7,9,13,16H,8,10-11H2,1-3H3,(H,27,31)(H,28,32)/t13?,16-/m1/s1
InChIKeyIMKKOIUTPMOZGK-FQNRMIAFSA-N
MW511.98 g/mol
LogP4.19
Rot. Bonds5

About tert-butyl N-[5-[(4-chlorophenyl)methyl]-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-4-oxo-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate

tert-butyl N-[5-[(4-chlorophenyl)methyl]-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-4-oxo-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate (PubChem CID 175163424) has the molecular formula C23H24ClF2N3O4S and a molecular weight of 511.98 g/mol. Its IUPAC name is tert-butyl N-[5-[(4-chlorophenyl)methyl]-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-4-oxo-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(4-chlorophenyl)methyl]-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-4-oxo-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate
PubChem CID175163424
Molecular FormulaC23H24ClF2N3O4S
Molecular Weight511.98 g/mol
Exact Mass511.11
IUPAC Nametert-butyl N-[5-[(4-chlorophenyl)methyl]-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-4-oxo-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NN1CSC2=C1C(=O)C(Cc1ccc(Cl)cc1)C=C2C(=O)N[C@@H]1CC1(F)F
InChIInChI=1S/C23H24ClF2N3O4S/c1-22(2,3)33-21(32)28-29-11-34-19-15(20(31)27-16-10-23(16,25)26)9-13(18(30)17(19)29)8-12-4-6-14(24)7-5-12/h4-7,9,13,16H,8,10-11H2,1-3H3,(H,27,31)(H,28,32)/t13?,16-/m1/s1
InChIKeyIMKKOIUTPMOZGK-FQNRMIAFSA-N
XLogP4.19
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.98
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[7-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate
CID 175153455
tert-butyl N-[4-oxo-7-(4,4,4-trifluorobutylcarbamoyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate
CID 175154070
tert-butyl N-[(1S)-2,2-difluorocyclopropyl]carbamate
CID 52908307
tert-butyl N-[(3R)-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]carbamate
CID 175159165
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[(3,3-difluorocyclobutyl)carbamoyl]-4-oxo-2,3-dihydrothieno[3,2-c]pyridin-3-yl]carbamate
CID 175161264
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[[(1S)-3,3-difluorocyclopentyl]carbamoyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 134609334
tert-butyl N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 18426224
tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2-fluoropropan-2-yl)morpholine-4-carboxylate
CID 155765780
tert-butyl 2-[(4-chlorophenyl)methyl]-3-hydroxyazetidine-1-carboxylate
CID 126652464
tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfanylpiperidine-1-carboxylate
CID 169321166
tert-butyl N-[(3R)-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 134609255
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-7-(propan-2-ylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 134609196

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(4-chlorophenyl)methyl]-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-4-oxo-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[(4-chlorophenyl)methyl]-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-4-oxo-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate (CID 175163424) is tert-butyl N-[5-[(4-chlorophenyl)methyl]-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-4-oxo-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(4-chlorophenyl)methyl]-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-4-oxo-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(4-chlorophenyl)methyl]-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-4-oxo-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate is CC(C)(C)OC(=O)NN1CSC2=C1C(=O)C(Cc1ccc(Cl)cc1)C=C2C(=O)N[C@@H]1CC1(F)F.
What is the InChIKey of tert-butyl N-[5-[(4-chlorophenyl)methyl]-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-4-oxo-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate?
The InChIKey is IMKKOIUTPMOZGK-FQNRMIAFSA-N. The full InChI is InChI=1S/C23H24ClF2N3O4S/c1-22(2,3)33-21(32)28-29-11-34-19-15(20(31)27-16-10-23(16,25)26)9-13(18(30)17(19)29)8-12-4-6-14(24)7-5-12/h4-7,9,13,16H,8,10-11H2,1-3H3,(H,27,31)(H,28,32)/t13?,16-/m1/s1.
What are the key properties of tert-butyl N-[5-[(4-chlorophenyl)methyl]-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-4-oxo-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate?
tert-butyl N-[5-[(4-chlorophenyl)methyl]-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-4-oxo-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate has a molecular weight of 511.98 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(4-chlorophenyl)methyl]-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-4-oxo-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate is sourced from PubChem (CID 175163424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).