N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide

C19H17ClN4O3S2 — CID 42448265

IUPACN-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)Nc1nnc(SCC(=O)Nc2ccc(C)c(Cl)c2)s1
InChIInChI=1S/C19H17ClN4O3S2/c1-11-7-8-12(9-14(11)20)21-16(25)10-28-19-24-23-18(29-19)22-17(26)13-5-3-4-6-15(13)27-2/h3-9H,10H2,1-2H3,(H,21,25)(H,22,23,26)
InChIKeyLMIDTEPCXBYLIN-UHFFFAOYSA-N
MW448.96 g/mol
LogP4.49
Rot. Bonds7

About N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide

N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide (PubChem CID 42448265) has the molecular formula C19H17ClN4O3S2 and a molecular weight of 448.96 g/mol. Its IUPAC name is N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
PubChem CID42448265
Molecular FormulaC19H17ClN4O3S2
Molecular Weight448.96 g/mol
Exact Mass448.04
IUPAC NameN-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)Nc1nnc(SCC(=O)Nc2ccc(C)c(Cl)c2)s1
InChIInChI=1S/C19H17ClN4O3S2/c1-11-7-8-12(9-14(11)20)21-16(25)10-28-19-24-23-18(29-19)22-17(26)13-5-3-4-6-15(13)27-2/h3-9H,10H2,1-2H3,(H,21,25)(H,22,23,26)
InChIKeyLMIDTEPCXBYLIN-UHFFFAOYSA-N
XLogP4.49
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.96
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 44956753
N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 42448243
N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 40833169
N-(3-chloro-4-methylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754303
N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 40832792
2-[[5-[(2-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61285140
2-chloro-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 4225827
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 8000000
N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 1327176
N-(3,4-dimethylphenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9220853
N-(5-chloro-2,4-dimethoxyphenyl)-2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 24572404
N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 40832335

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide?
The IUPAC name of N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide (CID 42448265) is N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide is COc1ccccc1C(=O)Nc1nnc(SCC(=O)Nc2ccc(C)c(Cl)c2)s1.
What is the InChIKey of N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide?
The InChIKey is LMIDTEPCXBYLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3S2/c1-11-7-8-12(9-14(11)20)21-16(25)10-28-19-24-23-18(29-19)22-17(26)13-5-3-4-6-15(13)27-2/h3-9H,10H2,1-2H3,(H,21,25)(H,22,23,26).
What are the key properties of N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide?
N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide has a molecular weight of 448.96 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 42448265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).