5-chloro-N-[4-(propanoylamino)phenyl]-1,3,4-thiadiazole-2-carboxamide

C12H11ClN4O2S — CID 80624941

IUPAC5-chloro-N-[4-(propanoylamino)phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCC(=O)Nc1ccc(NC(=O)c2nnc(Cl)s2)cc1
InChIInChI=1S/C12H11ClN4O2S/c1-2-9(18)14-7-3-5-8(6-4-7)15-10(19)11-16-17-12(13)20-11/h3-6H,2H2,1H3,(H,14,18)(H,15,19)
InChIKeyYSRSUBZHFYQRTC-UHFFFAOYSA-N
MW310.77 g/mol
LogP2.79
Rot. Bonds4

About 5-chloro-N-[4-(propanoylamino)phenyl]-1,3,4-thiadiazole-2-carboxamide

5-chloro-N-[4-(propanoylamino)phenyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80624941) has the molecular formula C12H11ClN4O2S and a molecular weight of 310.77 g/mol. Its IUPAC name is 5-chloro-N-[4-(propanoylamino)phenyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[4-(propanoylamino)phenyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID80624941
Molecular FormulaC12H11ClN4O2S
Molecular Weight310.77 g/mol
Exact Mass310.03
IUPAC Name5-chloro-N-[4-(propanoylamino)phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCC(=O)Nc1ccc(NC(=O)c2nnc(Cl)s2)cc1
InChIInChI=1S/C12H11ClN4O2S/c1-2-9(18)14-7-3-5-8(6-4-7)15-10(19)11-16-17-12(13)20-11/h3-6H,2H2,1H3,(H,14,18)(H,15,19)
InChIKeyYSRSUBZHFYQRTC-UHFFFAOYSA-N
XLogP2.79
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.77
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromophenyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide
CID 80625889
5-chloro-N-(4-phenylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 80617817
5-chloro-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 80619296
5-chloro-N-[4-(prop-2-enylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 80617648
5-chloro-N-(3-chloro-4-hydroxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 107679572
N-[1-[4-(carbamoylamino)phenyl]ethyl]-5-chloro-1,3,4-thiadiazole-2-carboxamide
CID 80617996
5-chloro-N-(3-fluoro-4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 80625824
5-chloro-N-pentan-3-yl-1,3,4-thiadiazole-2-carboxamide
CID 80625648
5-chloro-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3,4-thiadiazole-2-carboxamide
CID 82812057
5-chloro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3,4-thiadiazole-2-carboxamide
CID 80626070
5-(chloromethyl)-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 39869937
5-chloro-N-(4-fluoro-3-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 80625004

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-(propanoylamino)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-[4-(propanoylamino)phenyl]-1,3,4-thiadiazole-2-carboxamide (CID 80624941) is 5-chloro-N-[4-(propanoylamino)phenyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[4-(propanoylamino)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[4-(propanoylamino)phenyl]-1,3,4-thiadiazole-2-carboxamide is CCC(=O)Nc1ccc(NC(=O)c2nnc(Cl)s2)cc1.
What is the InChIKey of 5-chloro-N-[4-(propanoylamino)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is YSRSUBZHFYQRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O2S/c1-2-9(18)14-7-3-5-8(6-4-7)15-10(19)11-16-17-12(13)20-11/h3-6H,2H2,1H3,(H,14,18)(H,15,19).
What are the key properties of 5-chloro-N-[4-(propanoylamino)phenyl]-1,3,4-thiadiazole-2-carboxamide?
5-chloro-N-[4-(propanoylamino)phenyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 310.77 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-(propanoylamino)phenyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80624941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).