11-[4-(1,3-benzothiazol-2-yl)butanoyl]-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C27H25N5O3S — CID 87052625

IUPAC11-[4-(1,3-benzothiazol-2-yl)butanoyl]-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCOc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)CCCc2nc3ccccc3s2)CC4)cc1
InChIInChI=1S/C27H25N5O3S/c1-35-18-11-9-17(10-12-18)22-15-24-28-20-13-14-31(16-19(20)27(34)32(24)30-22)26(33)8-4-7-25-29-21-5-2-3-6-23(21)36-25/h2-3,5-6,9-12,15,30H,4,7-8,13-14,16H2,1H3
InChIKeyGNTROXJSSKHZHQ-UHFFFAOYSA-N
MW499.60 g/mol
LogP4.22
Rot. Bonds6

About 11-[4-(1,3-benzothiazol-2-yl)butanoyl]-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

11-[4-(1,3-benzothiazol-2-yl)butanoyl]-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 87052625) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is 11-[4-(1,3-benzothiazol-2-yl)butanoyl]-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name11-[4-(1,3-benzothiazol-2-yl)butanoyl]-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID87052625
Molecular FormulaC27H25N5O3S
Molecular Weight499.60 g/mol
Exact Mass499.17
IUPAC Name11-[4-(1,3-benzothiazol-2-yl)butanoyl]-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCOc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)CCCc2nc3ccccc3s2)CC4)cc1
InChIInChI=1S/C27H25N5O3S/c1-35-18-11-9-17(10-12-18)22-15-24-28-20-13-14-31(16-19(20)27(34)32(24)30-22)26(33)8-4-7-25-29-21-5-2-3-6-23(21)36-25/h2-3,5-6,9-12,15,30H,4,7-8,13-14,16H2,1H3
InChIKeyGNTROXJSSKHZHQ-UHFFFAOYSA-N
XLogP4.22
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 11-[4-(1,3-benzothiazol-2-yl)butanoyl]-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[4-(1,3-benzothiazol-2-yl)butanoyl]-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 11-[4-(1,3-benzothiazol-2-yl)butanoyl]-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 87052625) is 11-[4-(1,3-benzothiazol-2-yl)butanoyl]-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 11-[4-(1,3-benzothiazol-2-yl)butanoyl]-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 11-[4-(1,3-benzothiazol-2-yl)butanoyl]-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)CCCc2nc3ccccc3s2)CC4)cc1.
What is the InChIKey of 11-[4-(1,3-benzothiazol-2-yl)butanoyl]-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is GNTROXJSSKHZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3S/c1-35-18-11-9-17(10-12-18)22-15-24-28-20-13-14-31(16-19(20)27(34)32(24)30-22)26(33)8-4-7-25-29-21-5-2-3-6-23(21)36-25/h2-3,5-6,9-12,15,30H,4,7-8,13-14,16H2,1H3.
What are the key properties of 11-[4-(1,3-benzothiazol-2-yl)butanoyl]-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
11-[4-(1,3-benzothiazol-2-yl)butanoyl]-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 499.60 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(1,3-benzothiazol-2-yl)butanoyl]-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 87052625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).