N-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide

C12H11N5O2S4 — CID 4168712

IUPACN-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
SMILESO=C(CSc1nnc(NC(=O)c2cccs2)s1)NC1=NCCS1
InChIInChI=1S/C12H11N5O2S4/c18-8(14-10-13-3-5-21-10)6-22-12-17-16-11(23-12)15-9(19)7-2-1-4-20-7/h1-2,4H,3,5-6H2,(H,13,14,18)(H,15,16,19)
InChIKeyXVKIJKASESPUDP-UHFFFAOYSA-N
MW385.52 g/mol
LogP2.16
Rot. Bonds5

About N-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide

N-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide (PubChem CID 4168712) has the molecular formula C12H11N5O2S4 and a molecular weight of 385.52 g/mol. Its IUPAC name is N-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
PubChem CID4168712
Molecular FormulaC12H11N5O2S4
Molecular Weight385.52 g/mol
Exact Mass384.98
IUPAC NameN-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
SMILESO=C(CSc1nnc(NC(=O)c2cccs2)s1)NC1=NCCS1
InChIInChI=1S/C12H11N5O2S4/c18-8(14-10-13-3-5-21-10)6-22-12-17-16-11(23-12)15-9(19)7-2-1-4-20-7/h1-2,4H,3,5-6H2,(H,13,14,18)(H,15,16,19)
InChIKeyXVKIJKASESPUDP-UHFFFAOYSA-N
XLogP2.16
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.52
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide (CID 4168712) is N-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide is O=C(CSc1nnc(NC(=O)c2cccs2)s1)NC1=NCCS1.
What is the InChIKey of N-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
The InChIKey is XVKIJKASESPUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2S4/c18-8(14-10-13-3-5-21-10)6-22-12-17-16-11(23-12)15-9(19)7-2-1-4-20-7/h1-2,4H,3,5-6H2,(H,13,14,18)(H,15,16,19).
What are the key properties of N-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
N-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 385.52 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 4168712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).