N-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide

C26H19N3O2S2 — CID 19299275

IUPACN-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
SMILESO=C(CSc1cccc(NC(=O)c2ccc3ccccc3c2)c1)Nc1nc2ccccc2s1
InChIInChI=1S/C26H19N3O2S2/c30-24(29-26-28-22-10-3-4-11-23(22)33-26)16-32-21-9-5-8-20(15-21)27-25(31)19-13-12-17-6-1-2-7-18(17)14-19/h1-15H,16H2,(H,27,31)(H,28,29,30)
InChIKeyPDGKGIPPUHDXHM-UHFFFAOYSA-N
MW469.59 g/mol
LogP6.43
Rot. Bonds6

About N-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide

N-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide (PubChem CID 19299275) has the molecular formula C26H19N3O2S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is N-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
PubChem CID19299275
Molecular FormulaC26H19N3O2S2
Molecular Weight469.59 g/mol
Exact Mass469.09
IUPAC NameN-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
SMILESO=C(CSc1cccc(NC(=O)c2ccc3ccccc3c2)c1)Nc1nc2ccccc2s1
InChIInChI=1S/C26H19N3O2S2/c30-24(29-26-28-22-10-3-4-11-23(22)33-26)16-32-21-9-5-8-20(15-21)27-25(31)19-13-12-17-6-1-2-7-18(17)14-19/h1-15H,16H2,(H,27,31)(H,28,29,30)
InChIKeyPDGKGIPPUHDXHM-UHFFFAOYSA-N
XLogP6.43
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18898511
N-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908218
N-(1,3-benzothiazol-2-yl)-2-(3-hydroxyphenyl)sulfanylacetamide
CID 104590379
3-methoxy-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide
CID 18912871
N-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908206
N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18912946
N-[3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908205
N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 19299278
N-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18913304
N-[2-(naphthalene-2-carbonylamino)-1,3-benzothiazol-6-yl]naphthalene-2-carboxamide
CID 4025738
N-[3-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18900813
methyl 2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylacetate
CID 19318440

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide?
The IUPAC name of N-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide (CID 19299275) is N-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide is O=C(CSc1cccc(NC(=O)c2ccc3ccccc3c2)c1)Nc1nc2ccccc2s1.
What is the InChIKey of N-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide?
The InChIKey is PDGKGIPPUHDXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O2S2/c30-24(29-26-28-22-10-3-4-11-23(22)33-26)16-32-21-9-5-8-20(15-21)27-25(31)19-13-12-17-6-1-2-7-18(17)14-19/h1-15H,16H2,(H,27,31)(H,28,29,30).
What are the key properties of N-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide?
N-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide has a molecular weight of 469.59 g/mol, XLogP of 6.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 19299275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).