N-(1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide

C23H20N4O2S2 — CID 19712329

IUPACN-(1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide
SMILESCC(Sc1ccc(NC(=O)Nc2ccccc2)cc1)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C23H20N4O2S2/c1-15(21(28)27-23-26-19-9-5-6-10-20(19)31-23)30-18-13-11-17(12-14-18)25-22(29)24-16-7-3-2-4-8-16/h2-15H,1H3,(H2,24,25,29)(H,26,27,28)
InChIKeyCHWNNHQHCWHSFN-UHFFFAOYSA-N
MW448.57 g/mol
LogP6.06
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide

N-(1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide (PubChem CID 19712329) has the molecular formula C23H20N4O2S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide
PubChem CID19712329
Molecular FormulaC23H20N4O2S2
Molecular Weight448.57 g/mol
Exact Mass448.10
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide
SMILESCC(Sc1ccc(NC(=O)Nc2ccccc2)cc1)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C23H20N4O2S2/c1-15(21(28)27-23-26-19-9-5-6-10-20(19)31-23)30-18-13-11-17(12-14-18)25-22(29)24-16-7-3-2-4-8-16/h2-15H,1H3,(H2,24,25,29)(H,26,27,28)
InChIKeyCHWNNHQHCWHSFN-UHFFFAOYSA-N
XLogP6.06
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(1,3-benzothiazol-2-yl)-2-phenylsulfanylpropanamide
CID 8882295
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide
CID 19712328
N-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide
CID 22782706
N-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 23098297
N-phenyl-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide
CID 19712373
(2R)-N-(1,3-benzothiazol-2-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide
CID 41417261
N-[(Z)-3-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19713686
N-(1,3-benzothiazol-2-yl)-2-phenyl-2-phenylsulfanylacetamide
CID 5211016
2-methyl-N-[4-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 23095609
2-[4-(phenylcarbamoylamino)phenyl]sulfanyl-N-(4-propan-2-ylphenyl)propanamide
CID 19712403
N-[(Z)-3-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19714769
4-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22785128

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide (CID 19712329) is N-(1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide is CC(Sc1ccc(NC(=O)Nc2ccccc2)cc1)C(=O)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide?
The InChIKey is CHWNNHQHCWHSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S2/c1-15(21(28)27-23-26-19-9-5-6-10-20(19)31-23)30-18-13-11-17(12-14-18)25-22(29)24-16-7-3-2-4-8-16/h2-15H,1H3,(H2,24,25,29)(H,26,27,28).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide?
N-(1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide has a molecular weight of 448.57 g/mol, XLogP of 6.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide is sourced from PubChem (CID 19712329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).