methyl 3-[5-[2-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethyl]sulfanyltetrazol-1-yl]benzoate

C18H18N6O3S2 — CID 644894

IUPACmethyl 3-[5-[2-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethyl]sulfanyltetrazol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2nnnc2SCC(=O)Nc2nc3c(s2)CCCC3)c1
InChIInChI=1S/C18H18N6O3S2/c1-27-16(26)11-5-4-6-12(9-11)24-18(21-22-23-24)28-10-15(25)20-17-19-13-7-2-3-8-14(13)29-17/h4-6,9H,2-3,7-8,10H2,1H3,(H,19,20,25)
InChIKeyCGAWZVXORKGHTP-UHFFFAOYSA-N
MW430.52 g/mol
LogP2.52
Rot. Bonds6

About methyl 3-[5-[2-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethyl]sulfanyltetrazol-1-yl]benzoate

methyl 3-[5-[2-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethyl]sulfanyltetrazol-1-yl]benzoate (PubChem CID 644894) has the molecular formula C18H18N6O3S2 and a molecular weight of 430.52 g/mol. Its IUPAC name is methyl 3-[5-[2-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethyl]sulfanyltetrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-[2-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethyl]sulfanyltetrazol-1-yl]benzoate
PubChem CID644894
Molecular FormulaC18H18N6O3S2
Molecular Weight430.52 g/mol
Exact Mass430.09
IUPAC Namemethyl 3-[5-[2-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethyl]sulfanyltetrazol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2nnnc2SCC(=O)Nc2nc3c(s2)CCCC3)c1
InChIInChI=1S/C18H18N6O3S2/c1-27-16(26)11-5-4-6-12(9-11)24-18(21-22-23-24)28-10-15(25)20-17-19-13-7-2-3-8-14(13)29-17/h4-6,9H,2-3,7-8,10H2,1H3,(H,19,20,25)
InChIKeyCGAWZVXORKGHTP-UHFFFAOYSA-N
XLogP2.52
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[2-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethyl]sulfanyltetrazol-1-yl]benzoate?
The IUPAC name of methyl 3-[5-[2-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethyl]sulfanyltetrazol-1-yl]benzoate (CID 644894) is methyl 3-[5-[2-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethyl]sulfanyltetrazol-1-yl]benzoate.
What is the SMILES notation for methyl 3-[5-[2-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethyl]sulfanyltetrazol-1-yl]benzoate?
The canonical SMILES for methyl 3-[5-[2-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethyl]sulfanyltetrazol-1-yl]benzoate is COC(=O)c1cccc(-n2nnnc2SCC(=O)Nc2nc3c(s2)CCCC3)c1.
What is the InChIKey of methyl 3-[5-[2-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethyl]sulfanyltetrazol-1-yl]benzoate?
The InChIKey is CGAWZVXORKGHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3S2/c1-27-16(26)11-5-4-6-12(9-11)24-18(21-22-23-24)28-10-15(25)20-17-19-13-7-2-3-8-14(13)29-17/h4-6,9H,2-3,7-8,10H2,1H3,(H,19,20,25).
What are the key properties of methyl 3-[5-[2-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethyl]sulfanyltetrazol-1-yl]benzoate?
methyl 3-[5-[2-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethyl]sulfanyltetrazol-1-yl]benzoate has a molecular weight of 430.52 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[2-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethyl]sulfanyltetrazol-1-yl]benzoate is sourced from PubChem (CID 644894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).