N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide

C26H19N3O2S2 — CID 1040778

IUPACN-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide
SMILESO=C(CSc1nc2ccc(NC(=O)c3cccc4ccccc34)cc2s1)Nc1ccccc1
InChIInChI=1S/C26H19N3O2S2/c30-24(27-18-9-2-1-3-10-18)16-32-26-29-22-14-13-19(15-23(22)33-26)28-25(31)21-12-6-8-17-7-4-5-11-20(17)21/h1-15H,16H2,(H,27,30)(H,28,31)
InChIKeySRLBFBBUXRERQN-UHFFFAOYSA-N
MW469.59 g/mol
LogP6.43
Rot. Bonds6

About N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide

N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide (PubChem CID 1040778) has the molecular formula C26H19N3O2S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide
PubChem CID1040778
Molecular FormulaC26H19N3O2S2
Molecular Weight469.59 g/mol
Exact Mass469.09
IUPAC NameN-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide
SMILESO=C(CSc1nc2ccc(NC(=O)c3cccc4ccccc34)cc2s1)Nc1ccccc1
InChIInChI=1S/C26H19N3O2S2/c30-24(27-18-9-2-1-3-10-18)16-32-26-29-22-14-13-19(15-23(22)33-26)28-25(31)21-12-6-8-17-7-4-5-11-20(17)21/h1-15H,16H2,(H,27,30)(H,28,31)
InChIKeySRLBFBBUXRERQN-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

N-[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide
CID 1251731
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)naphthalene-1-carboxamide
CID 1040773
N-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-methylbenzamide
CID 980193
2-methoxy-N-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23940579
N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylacetamide
CID 23935601
2-[2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 3640298
2-methyl-N-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 980090
2-[2-[[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 23822602
2-chloro-N-[2-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 46264043
3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoic acid
CID 742353
2-fluoro-N-(2-phenacylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 1018306
N-phenyl-2-[[6-[[2-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 46268656

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide?
The IUPAC name of N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide (CID 1040778) is N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide?
The canonical SMILES for N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide is O=C(CSc1nc2ccc(NC(=O)c3cccc4ccccc34)cc2s1)Nc1ccccc1.
What is the InChIKey of N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide?
The InChIKey is SRLBFBBUXRERQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O2S2/c30-24(27-18-9-2-1-3-10-18)16-32-26-29-22-14-13-19(15-23(22)33-26)28-25(31)21-12-6-8-17-7-4-5-11-20(17)21/h1-15H,16H2,(H,27,30)(H,28,31).
What are the key properties of N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide?
N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-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-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 1040778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).