N-[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxamide

C23H20N2O3S2 — CID 3714604

IUPACN-[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxamide
SMILESCOc1ccccc1CSc1nc2ccc(NC(=O)C3C4CC5C(C4=O)C53)cc2s1
InChIInChI=1S/C23H20N2O3S2/c1-28-16-5-3-2-4-11(16)10-29-23-25-15-7-6-12(8-17(15)30-23)24-22(27)20-14-9-13-18(20)19(13)21(14)26/h2-8,13-14,18-20H,9-10H2,1H3,(H,24,27)
InChIKeyUSMVRWXPTPMNKA-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.62
Rot. Bonds6

About N-[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxamide

N-[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxamide (PubChem CID 3714604) has the molecular formula C23H20N2O3S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is N-[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxamide
PubChem CID3714604
Molecular FormulaC23H20N2O3S2
Molecular Weight436.56 g/mol
Exact Mass436.09
IUPAC NameN-[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxamide
SMILESCOc1ccccc1CSc1nc2ccc(NC(=O)C3C4CC5C(C4=O)C53)cc2s1
InChIInChI=1S/C23H20N2O3S2/c1-28-16-5-3-2-4-11(16)10-29-23-25-15-7-6-12(8-17(15)30-23)24-22(27)20-14-9-13-18(20)19(13)21(14)26/h2-8,13-14,18-20H,9-10H2,1H3,(H,24,27)
InChIKeyUSMVRWXPTPMNKA-UHFFFAOYSA-N
XLogP4.62
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 6-[[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 5020306
N-[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4-methylsulfonylphenyl)acetamide
CID 3314054
methyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-methoxybenzoate
CID 46184555
N-[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 892329
2-naphthalen-1-yl-N-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide
CID 5074035
N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1135818
methyl 2-[[6-[(4-methoxycyclohexanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 5004223
2-methoxy-N-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23940579
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(2-methoxyphenyl)acetamide
CID 51336701
N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 23819442
3-(1,3-benzothiazol-2-ylsulfanylmethyl)-8-methoxychromen-2-one
CID 25232374
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-bromo-4-methoxyphenyl)acetamide
CID 3588623

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxamide?
The IUPAC name of N-[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxamide (CID 3714604) is N-[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxamide.
What is the SMILES notation for N-[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxamide?
The canonical SMILES for N-[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxamide is COc1ccccc1CSc1nc2ccc(NC(=O)C3C4CC5C(C4=O)C53)cc2s1.
What is the InChIKey of N-[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxamide?
The InChIKey is USMVRWXPTPMNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S2/c1-28-16-5-3-2-4-11(16)10-29-23-25-15-7-6-12(8-17(15)30-23)24-22(27)20-14-9-13-18(20)19(13)21(14)26/h2-8,13-14,18-20H,9-10H2,1H3,(H,24,27).
What are the key properties of N-[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxamide?
N-[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxamide has a molecular weight of 436.56 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxamide is sourced from PubChem (CID 3714604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).