methyl 4-[4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate

C17H18N4O2S3 — CID 60606047

IUPACmethyl 4-[4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate
SMILESCCCNc1nnc(SCc2csc(-c3ccc(C(=O)OC)cc3)n2)s1
InChIInChI=1S/C17H18N4O2S3/c1-3-8-18-16-20-21-17(26-16)25-10-13-9-24-14(19-13)11-4-6-12(7-5-11)15(22)23-2/h4-7,9H,3,8,10H2,1-2H3,(H,18,20)
InChIKeyVBNSSEWPLOQDCZ-UHFFFAOYSA-N
MW406.56 g/mol
LogP4.56
Rot. Bonds8

About methyl 4-[4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate

methyl 4-[4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate (PubChem CID 60606047) has the molecular formula C17H18N4O2S3 and a molecular weight of 406.56 g/mol. Its IUPAC name is methyl 4-[4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate
PubChem CID60606047
Molecular FormulaC17H18N4O2S3
Molecular Weight406.56 g/mol
Exact Mass406.06
IUPAC Namemethyl 4-[4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate
SMILESCCCNc1nnc(SCc2csc(-c3ccc(C(=O)OC)cc3)n2)s1
InChIInChI=1S/C17H18N4O2S3/c1-3-8-18-16-20-21-17(26-16)25-10-13-9-24-14(19-13)11-4-6-12(7-5-11)15(22)23-2/h4-7,9H,3,8,10H2,1-2H3,(H,18,20)
InChIKeyVBNSSEWPLOQDCZ-UHFFFAOYSA-N
XLogP4.56
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-[4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate with MolForge

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Related Compounds

methyl 4-[4-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]benzoate
CID 47087871
methyl 4-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate
CID 47087866
N-(2-methoxyethyl)-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 43043669
methyl 4-[4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate
CID 49312196
5-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)-1,3,4-thiadiazol-2-amine
CID 16575989
methyl 4-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate
CID 52848679
methyl 4-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4812449
methyl 4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 2617454
methyl 4-[4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate
CID 49311994
methyl 4-[[2-(4-carbamoylphenyl)-1,3-thiazol-4-yl]methoxy]benzoate
CID 60564920
5-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methylsulfonyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 48967492
methyl 4-[[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoate
CID 18192876

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate?
The IUPAC name of methyl 4-[4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate (CID 60606047) is methyl 4-[4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate is CCCNc1nnc(SCc2csc(-c3ccc(C(=O)OC)cc3)n2)s1.
What is the InChIKey of methyl 4-[4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate?
The InChIKey is VBNSSEWPLOQDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S3/c1-3-8-18-16-20-21-17(26-16)25-10-13-9-24-14(19-13)11-4-6-12(7-5-11)15(22)23-2/h4-7,9H,3,8,10H2,1-2H3,(H,18,20).
What are the key properties of methyl 4-[4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate?
methyl 4-[4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate has a molecular weight of 406.56 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate is sourced from PubChem (CID 60606047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).