N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide

C25H24N4O3S2 — CID 19712328

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide
SMILESCCOc1ccc2nc(NC(=O)C(C)Sc3ccc(NC(=O)Nc4ccccc4)cc3)sc2c1
InChIInChI=1S/C25H24N4O3S2/c1-3-32-19-11-14-21-22(15-19)34-25(28-21)29-23(30)16(2)33-20-12-9-18(10-13-20)27-24(31)26-17-7-5-4-6-8-17/h4-16H,3H2,1-2H3,(H2,26,27,31)(H,28,29,30)
InChIKeyXCRDRIKWDWNXAZ-UHFFFAOYSA-N
MW492.63 g/mol
LogP6.46
Rot. Bonds8

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide (PubChem CID 19712328) has the molecular formula C25H24N4O3S2 and a molecular weight of 492.63 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide
PubChem CID19712328
Molecular FormulaC25H24N4O3S2
Molecular Weight492.63 g/mol
Exact Mass492.13
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide
SMILESCCOc1ccc2nc(NC(=O)C(C)Sc3ccc(NC(=O)Nc4ccccc4)cc3)sc2c1
InChIInChI=1S/C25H24N4O3S2/c1-3-32-19-11-14-21-22(15-19)34-25(28-21)29-23(30)16(2)33-20-12-9-18(10-13-20)27-24(31)26-17-7-5-4-6-8-17/h4-16H,3H2,1-2H3,(H2,26,27,31)(H,28,29,30)
InChIKeyXCRDRIKWDWNXAZ-UHFFFAOYSA-N
XLogP6.46
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.63
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 23099221
N-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide
CID 23099602
N-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 21168839
N-(1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide
CID 19712329
(2S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 8882955
N-[(Z)-3-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19715224
N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19714084
N-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 19299112
N-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 21171475
N-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18912712
1-(4-chlorophenyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)urea
CID 930081
N-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 21171476

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide (CID 19712328) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide is CCOc1ccc2nc(NC(=O)C(C)Sc3ccc(NC(=O)Nc4ccccc4)cc3)sc2c1.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide?
The InChIKey is XCRDRIKWDWNXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S2/c1-3-32-19-11-14-21-22(15-19)34-25(28-21)29-23(30)16(2)33-20-12-9-18(10-13-20)27-24(31)26-17-7-5-4-6-8-17/h4-16H,3H2,1-2H3,(H2,26,27,31)(H,28,29,30).
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide has a molecular weight of 492.63 g/mol, XLogP of 6.46, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide is sourced from PubChem (CID 19712328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).