2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

C17H18N6O2S2 — CID 1175519

IUPAC2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1cccc(-n2nnnc2SCC(=O)Nc2nc3c(s2)CCCC3)c1
InChIInChI=1S/C17H18N6O2S2/c1-25-12-6-4-5-11(9-12)23-17(20-21-22-23)26-10-15(24)19-16-18-13-7-2-3-8-14(13)27-16/h4-6,9H,2-3,7-8,10H2,1H3,(H,18,19,24)
InChIKeyYHVLPZHLMHINKS-UHFFFAOYSA-N
MW402.51 g/mol
LogP2.74
Rot. Bonds6

About 2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 1175519) has the molecular formula C17H18N6O2S2 and a molecular weight of 402.51 g/mol. Its IUPAC name is 2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
PubChem CID1175519
Molecular FormulaC17H18N6O2S2
Molecular Weight402.51 g/mol
Exact Mass402.09
IUPAC Name2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1cccc(-n2nnnc2SCC(=O)Nc2nc3c(s2)CCCC3)c1
InChIInChI=1S/C17H18N6O2S2/c1-25-12-6-4-5-11(9-12)23-17(20-21-22-23)26-10-15(24)19-16-18-13-7-2-3-8-14(13)27-16/h4-6,9H,2-3,7-8,10H2,1H3,(H,18,19,24)
InChIKeyYHVLPZHLMHINKS-UHFFFAOYSA-N
XLogP2.74
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (CID 1175519) is 2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is COc1cccc(-n2nnnc2SCC(=O)Nc2nc3c(s2)CCCC3)c1.
What is the InChIKey of 2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is YHVLPZHLMHINKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2S2/c1-25-12-6-4-5-11(9-12)23-17(20-21-22-23)26-10-15(24)19-16-18-13-7-2-3-8-14(13)27-16/h4-6,9H,2-3,7-8,10H2,1H3,(H,18,19,24).
What are the key properties of 2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 402.51 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 1175519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).