2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide

C21H17N5O4S3 — CID 16899505

IUPAC2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc(CC(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)cs2)cc1
InChIInChI=1S/C21H17N5O4S3/c1-12-2-4-13(5-3-12)22-19(28)11-32-21-23-14(10-31-21)8-18(27)25-20-24-16-7-6-15(26(29)30)9-17(16)33-20/h2-7,9-10H,8,11H2,1H3,(H,22,28)(H,24,25,27)
InChIKeyBAVGLOPLJRUGFH-UHFFFAOYSA-N
MW499.60 g/mol
LogP4.88
Rot. Bonds8

About 2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide

2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 16899505) has the molecular formula C21H17N5O4S3 and a molecular weight of 499.60 g/mol. Its IUPAC name is 2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
PubChem CID16899505
Molecular FormulaC21H17N5O4S3
Molecular Weight499.60 g/mol
Exact Mass499.04
IUPAC Name2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc(CC(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)cs2)cc1
InChIInChI=1S/C21H17N5O4S3/c1-12-2-4-13(5-3-12)22-19(28)11-32-21-23-14(10-31-21)8-18(27)25-20-24-16-7-6-15(26(29)30)9-17(16)33-20/h2-7,9-10H,8,11H2,1H3,(H,22,28)(H,24,25,27)
InChIKeyBAVGLOPLJRUGFH-UHFFFAOYSA-N
XLogP4.88
TPSA127.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 16899211
2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 16898642
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 16899068
2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 41211935
N-(3,4-dimethylphenyl)-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 16899482
N-(4-methoxyphenyl)-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 16899465
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 2162590
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
N-(4-butylphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 7034652
N-(2-methoxy-4-methylphenyl)-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 16899510
2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(1-phenylethyl)acetamide
CID 16899433
2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 41211519

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide (CID 16899505) is 2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide is Cc1ccc(NC(=O)CSc2nc(CC(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)cs2)cc1.
What is the InChIKey of 2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is BAVGLOPLJRUGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4S3/c1-12-2-4-13(5-3-12)22-19(28)11-32-21-23-14(10-31-21)8-18(27)25-20-24-16-7-6-15(26(29)30)9-17(16)33-20/h2-7,9-10H,8,11H2,1H3,(H,22,28)(H,24,25,27).
What are the key properties of 2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide?
2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 499.60 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 16899505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).