N-[4-[[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]amino]carbamoyl]-1,3-thiazol-2-yl]acetamide

C20H17ClN4O3S2 — CID 43070192

IUPACN-[4-[[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]amino]carbamoyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C(=O)NNC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)cs1
InChIInChI=1S/C20H17ClN4O3S2/c1-12(26)22-20-23-17(11-30-20)19(28)25-24-18(27)14-4-2-13(3-5-14)10-29-16-8-6-15(21)7-9-16/h2-9,11H,10H2,1H3,(H,24,27)(H,25,28)(H,22,23,26)
InChIKeyPOQIULUOTIDCBZ-UHFFFAOYSA-N
MW460.97 g/mol
LogP4.12
Rot. Bonds6

About N-[4-[[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]amino]carbamoyl]-1,3-thiazol-2-yl]acetamide

N-[4-[[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]amino]carbamoyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 43070192) has the molecular formula C20H17ClN4O3S2 and a molecular weight of 460.97 g/mol. Its IUPAC name is N-[4-[[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]amino]carbamoyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]amino]carbamoyl]-1,3-thiazol-2-yl]acetamide
PubChem CID43070192
Molecular FormulaC20H17ClN4O3S2
Molecular Weight460.97 g/mol
Exact Mass460.04
IUPAC NameN-[4-[[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]amino]carbamoyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C(=O)NNC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)cs1
InChIInChI=1S/C20H17ClN4O3S2/c1-12(26)22-20-23-17(11-30-20)19(28)25-24-18(27)14-4-2-13(3-5-14)10-29-16-8-6-15(21)7-9-16/h2-9,11H,10H2,1H3,(H,24,27)(H,25,28)(H,22,23,26)
InChIKeyPOQIULUOTIDCBZ-UHFFFAOYSA-N
XLogP4.12
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.97
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]pyridine-2-carbohydrazide
CID 24537705
N'-[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]-5-methylpyrazine-2-carbohydrazide
CID 43002203
4-[(4-chlorophenyl)sulfanylmethyl]-N-propan-2-ylbenzamide
CID 27648094
N-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]acetamide
CID 71199638
4-[(4-chlorophenyl)sulfanylmethyl]-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide
CID 112761980
N-(4-acetyl-1,3-thiazol-2-yl)-4-(4-chlorophenyl)sulfanylbutanamide
CID 134030860
2-[(4-chlorobenzoyl)amino]-N-(4-chlorophenyl)-1,3-thiazole-4-carboxamide
CID 16915105
N-[(1R)-1-(4-chlorophenyl)ethyl]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
CID 7948805
N-tert-butyl-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
CID 7987976
N-(2-amino-2-methylpropyl)-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
CID 119628946
3-(4-chlorophenyl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 2679359
2-[(4-chlorobenzoyl)amino]-N-phenyl-1,3-thiazole-4-carboxamide
CID 16915094

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]amino]carbamoyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[4-[[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]amino]carbamoyl]-1,3-thiazol-2-yl]acetamide (CID 43070192) is N-[4-[[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]amino]carbamoyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]amino]carbamoyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]amino]carbamoyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(C(=O)NNC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)cs1.
What is the InChIKey of N-[4-[[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]amino]carbamoyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is POQIULUOTIDCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3S2/c1-12(26)22-20-23-17(11-30-20)19(28)25-24-18(27)14-4-2-13(3-5-14)10-29-16-8-6-15(21)7-9-16/h2-9,11H,10H2,1H3,(H,24,27)(H,25,28)(H,22,23,26).
What are the key properties of N-[4-[[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]amino]carbamoyl]-1,3-thiazol-2-yl]acetamide?
N-[4-[[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]amino]carbamoyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 460.97 g/mol, XLogP of 4.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]amino]carbamoyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 43070192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).