N-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide

C27H21N3O2S2 — CID 23098297

IUPACN-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
SMILESCC(Sc1ccc(NC(=O)c2ccc3ccccc3c2)cc1)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C27H21N3O2S2/c1-17(25(31)30-27-29-23-8-4-5-9-24(23)34-27)33-22-14-12-21(13-15-22)28-26(32)20-11-10-18-6-2-3-7-19(18)16-20/h2-17H,1H3,(H,28,32)(H,29,30,31)
InChIKeyFFSZYBSAFDDCER-UHFFFAOYSA-N
MW483.62 g/mol
LogP6.82
Rot. Bonds6

About N-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide

N-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide (PubChem CID 23098297) has the molecular formula C27H21N3O2S2 and a molecular weight of 483.62 g/mol. Its IUPAC name is N-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
PubChem CID23098297
Molecular FormulaC27H21N3O2S2
Molecular Weight483.62 g/mol
Exact Mass483.11
IUPAC NameN-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
SMILESCC(Sc1ccc(NC(=O)c2ccc3ccccc3c2)cc1)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C27H21N3O2S2/c1-17(25(31)30-27-29-23-8-4-5-9-24(23)34-27)33-22-14-12-21(13-15-22)28-26(32)20-11-10-18-6-2-3-7-19(18)16-20/h2-17H,1H3,(H,28,32)(H,29,30,31)
InChIKeyFFSZYBSAFDDCER-UHFFFAOYSA-N
XLogP6.82
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.62
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide
CID 22782706
N-(1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide
CID 19712329
(2S)-N-(1,3-benzothiazol-2-yl)-2-phenylsulfanylpropanamide
CID 8882295
N-[4-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 19712233
N-(1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide
CID 8701123
N-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 19712234
N-[2-(naphthalene-2-carbonylamino)-1,3-benzothiazol-6-yl]naphthalene-2-carboxamide
CID 4025738
2-methyl-N-[4-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 23095609
(2R)-N-(1,3-benzothiazol-2-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide
CID 41417261
N-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908164
N-[(Z)-3-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19713971
N-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 19299275

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide?
The IUPAC name of N-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide (CID 23098297) is N-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide is CC(Sc1ccc(NC(=O)c2ccc3ccccc3c2)cc1)C(=O)Nc1nc2ccccc2s1.
What is the InChIKey of N-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide?
The InChIKey is FFSZYBSAFDDCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O2S2/c1-17(25(31)30-27-29-23-8-4-5-9-24(23)34-27)33-22-14-12-21(13-15-22)28-26(32)20-11-10-18-6-2-3-7-19(18)16-20/h2-17H,1H3,(H,28,32)(H,29,30,31).
What are the key properties of N-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide?
N-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide has a molecular weight of 483.62 g/mol, XLogP of 6.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 23098297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).