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

C18H15ClN4O2S2 — CID 4225827

IUPAC2-chloro-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3Cl)s2)c1
InChIInChI=1S/C18H15ClN4O2S2/c1-11-5-4-6-12(9-11)20-15(24)10-26-18-23-22-17(27-18)21-16(25)13-7-2-3-8-14(13)19/h2-9H,10H2,1H3,(H,20,24)(H,21,22,25)
InChIKeyRPTRHTDTOHQYKJ-UHFFFAOYSA-N
MW418.93 g/mol
LogP4.48
Rot. Bonds6

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

2-chloro-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 4225827) has the molecular formula C18H15ClN4O2S2 and a molecular weight of 418.93 g/mol. Its IUPAC name is 2-chloro-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID4225827
Molecular FormulaC18H15ClN4O2S2
Molecular Weight418.93 g/mol
Exact Mass418.03
IUPAC Name2-chloro-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3Cl)s2)c1
InChIInChI=1S/C18H15ClN4O2S2/c1-11-5-4-6-12(9-11)20-15(24)10-26-18-23-22-17(27-18)21-16(25)13-7-2-3-8-14(13)19/h2-9H,10H2,1H3,(H,20,24)(H,21,22,25)
InChIKeyRPTRHTDTOHQYKJ-UHFFFAOYSA-N
XLogP4.48
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-methyl-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3690413
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 7999992
2-chloro-N-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 23889081
N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 42448265
4,5-dimethoxy-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 16800681
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 2660669
2-methyl-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 42388463
3-chloro-N-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3318891
N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 40833307
N-(3,4-difluorophenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4851637
N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 121029264
2,4-dichloro-N-[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832905

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 4225827) is 2-chloro-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is Cc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3Cl)s2)c1.
What is the InChIKey of 2-chloro-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is RPTRHTDTOHQYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O2S2/c1-11-5-4-6-12(9-11)20-15(24)10-26-18-23-22-17(27-18)21-16(25)13-7-2-3-8-14(13)19/h2-9H,10H2,1H3,(H,20,24)(H,21,22,25).
What are the key properties of 2-chloro-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
2-chloro-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 418.93 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 4225827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).