CID 58042910

C17H15Cl2N7S — CID 58042910

IUPAC—
SMILES[CH]n1nnc(-c2cnc(N3CC4CN(c5cc(Cl)ccc5Cl)CC4C3)s2)n1
InChIInChI=1S/C17H15Cl2N7S/c1-24-22-16(21-23-24)15-5-20-17(27-15)26-8-10-6-25(7-11(10)9-26)14-4-12(18)2-3-13(14)19/h1-5,10-11H,6-9H2
InChIKeyPRPUTADHDCSEQM-UHFFFAOYSA-N
MW420.33 g/mol
LogP3.19
Rot. Bonds3

About CID 58042910

CID 58042910 (PubChem CID 58042910) has the molecular formula C17H15Cl2N7S and a molecular weight of 420.33 g/mol.

Molecular Properties

Compound NameCID 58042910
PubChem CID58042910
Molecular FormulaC17H15Cl2N7S
Molecular Weight420.33 g/mol
Exact Mass419.05
IUPAC Name—
SMILES[CH]n1nnc(-c2cnc(N3CC4CN(c5cc(Cl)ccc5Cl)CC4C3)s2)n1
InChIInChI=1S/C17H15Cl2N7S/c1-24-22-16(21-23-24)15-5-20-17(27-15)26-8-10-6-25(7-11(10)9-26)14-4-12(18)2-3-13(14)19/h1-5,10-11H,6-9H2
InChIKeyPRPUTADHDCSEQM-UHFFFAOYSA-N
XLogP3.19
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[5-[2-[2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
CID 58043000
2-[6-(2-chloro-5-fluorophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[2-(2,2-dimethylpropyl)tetrazol-5-yl]-1,3-thiazole
CID 58042946
2-[5-[2-[4-(5-bromo-2-chlorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
CID 58539905
2-[5-[2-[2-[2,5-bis(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
CID 88569790
carbon dioxide;2-[6-(2-chloro-5-fluorophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[2-(2,2-dimethylpropyl)tetrazol-5-yl]-1,3-thiazole
CID 161312441
tert-butyl 2-[5-[2-[4-(2-chloro-5-fluorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetate
CID 58539750
1-(2,5-dichlorophenyl)-3-(2-methylpropyl)piperazine
CID 64925460
(3S,4R)-1-(5-chloro-1,3-thiazol-2-yl)pyrrolidine-3,4-diol
CID 130683240
1-(5-chloro-2-methylphenyl)-N-methylazetidin-3-amine
CID 117002914
2-(2,5-dichlorophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79939288
1-(2,5-dichlorophenyl)-4-nitroimidazole
CID 24756833
1-(2,5-dichlorophenyl)-N-propylpyrrolidin-3-amine
CID 60860793

Frequently Asked Questions

What is the IUPAC name of CID 58042910?
The IUPAC name of CID 58042910 (CID 58042910) is not available.
What is the SMILES notation for CID 58042910?
The canonical SMILES for CID 58042910 is [CH]n1nnc(-c2cnc(N3CC4CN(c5cc(Cl)ccc5Cl)CC4C3)s2)n1.
What is the InChIKey of CID 58042910?
The InChIKey is PRPUTADHDCSEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N7S/c1-24-22-16(21-23-24)15-5-20-17(27-15)26-8-10-6-25(7-11(10)9-26)14-4-12(18)2-3-13(14)19/h1-5,10-11H,6-9H2.
What are the key properties of CID 58042910?
CID 58042910 has a molecular weight of 420.33 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58042910 is sourced from PubChem (CID 58042910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).