N-[3-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzamide

C15H13ClN6O2S2 — CID 16729258

IUPACN-[3-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzamide
SMILESO=C(CCl)Nc1nc(Cc2n[nH]c(=S)n2NC(=O)c2ccccc2)cs1
InChIInChI=1S/C15H13ClN6O2S2/c16-7-12(23)18-14-17-10(8-26-14)6-11-19-20-15(25)22(11)21-13(24)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,20,25)(H,21,24)(H,17,18,23)
InChIKeyDDQWMUPDCRTRHM-UHFFFAOYSA-N
MW408.90 g/mol
LogP2.55
Rot. Bonds6

About N-[3-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzamide

N-[3-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzamide (PubChem CID 16729258) has the molecular formula C15H13ClN6O2S2 and a molecular weight of 408.90 g/mol. Its IUPAC name is N-[3-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[3-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzamide
PubChem CID16729258
Molecular FormulaC15H13ClN6O2S2
Molecular Weight408.90 g/mol
Exact Mass408.02
IUPAC NameN-[3-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzamide
SMILESO=C(CCl)Nc1nc(Cc2n[nH]c(=S)n2NC(=O)c2ccccc2)cs1
InChIInChI=1S/C15H13ClN6O2S2/c16-7-12(23)18-14-17-10(8-26-14)6-11-19-20-15(25)22(11)21-13(24)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,20,25)(H,21,24)(H,17,18,23)
InChIKeyDDQWMUPDCRTRHM-UHFFFAOYSA-N
XLogP2.55
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.90
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzamide?
The IUPAC name of N-[3-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzamide (CID 16729258) is N-[3-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzamide.
What is the SMILES notation for N-[3-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzamide?
The canonical SMILES for N-[3-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzamide is O=C(CCl)Nc1nc(Cc2n[nH]c(=S)n2NC(=O)c2ccccc2)cs1.
What is the InChIKey of N-[3-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzamide?
The InChIKey is DDQWMUPDCRTRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN6O2S2/c16-7-12(23)18-14-17-10(8-26-14)6-11-19-20-15(25)22(11)21-13(24)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,20,25)(H,21,24)(H,17,18,23).
What are the key properties of N-[3-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzamide?
N-[3-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzamide has a molecular weight of 408.90 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzamide is sourced from PubChem (CID 16729258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).