N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(4-methylphenyl)sulfanyl-5-nitroaniline

C17H14ClN3O2S2 — CID 168583294

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(4-methylphenyl)sulfanyl-5-nitroaniline
SMILESCc1ccc(Sc2cc(NCc3cnc(Cl)s3)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H14ClN3O2S2/c1-11-2-4-14(5-3-11)24-15-7-12(6-13(8-15)21(22)23)19-9-16-10-20-17(18)25-16/h2-8,10,19H,9H2,1H3
InChIKeyUCUQYLRFUUGUHR-UHFFFAOYSA-N
MW391.91 g/mol
LogP5.78
Rot. Bonds6

About N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(4-methylphenyl)sulfanyl-5-nitroaniline

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(4-methylphenyl)sulfanyl-5-nitroaniline (PubChem CID 168583294) has the molecular formula C17H14ClN3O2S2 and a molecular weight of 391.91 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(4-methylphenyl)sulfanyl-5-nitroaniline.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(4-methylphenyl)sulfanyl-5-nitroaniline
PubChem CID168583294
Molecular FormulaC17H14ClN3O2S2
Molecular Weight391.91 g/mol
Exact Mass391.02
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(4-methylphenyl)sulfanyl-5-nitroaniline
SMILESCc1ccc(Sc2cc(NCc3cnc(Cl)s3)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H14ClN3O2S2/c1-11-2-4-14(5-3-11)24-15-7-12(6-13(8-15)21(22)23)19-9-16-10-20-17(18)25-16/h2-8,10,19H,9H2,1H3
InChIKeyUCUQYLRFUUGUHR-UHFFFAOYSA-N
XLogP5.78
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.91
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)sulfanyl-N-ethyl-5-nitroaniline
CID 80888503
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-nitroaniline
CID 168584054
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,4-difluorophenoxy)-5-nitroaniline
CID 168581898
2-(4-chloro-5-methylpyrazol-1-yl)-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]acetamide
CID 19520626
2,6-dichloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
CID 104917275
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4,6-dinitroaniline
CID 168580748
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrophenol
CID 168579558
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3,4-dimethylphenyl)aniline
CID 168582409
4-(5-bromopyrimidin-2-yl)sulfanyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline
CID 168583965
3-(2-chlorophenyl)sulfanyl-N-ethyl-5-nitroaniline
CID 80885119
N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19479569
2-[2-[3-(4-methylphenyl)sulfanyl-5-nitroanilino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485469

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(4-methylphenyl)sulfanyl-5-nitroaniline?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(4-methylphenyl)sulfanyl-5-nitroaniline (CID 168583294) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(4-methylphenyl)sulfanyl-5-nitroaniline.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(4-methylphenyl)sulfanyl-5-nitroaniline?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(4-methylphenyl)sulfanyl-5-nitroaniline is Cc1ccc(Sc2cc(NCc3cnc(Cl)s3)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(4-methylphenyl)sulfanyl-5-nitroaniline?
The InChIKey is UCUQYLRFUUGUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2S2/c1-11-2-4-14(5-3-11)24-15-7-12(6-13(8-15)21(22)23)19-9-16-10-20-17(18)25-16/h2-8,10,19H,9H2,1H3.
What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(4-methylphenyl)sulfanyl-5-nitroaniline?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(4-methylphenyl)sulfanyl-5-nitroaniline has a molecular weight of 391.91 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(4-methylphenyl)sulfanyl-5-nitroaniline is sourced from PubChem (CID 168583294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).