2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]propanamide

C17H14ClN3O2S2 — CID 135624586

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]propanamide
SMILESCC(Sc1nc2ccccc2s1)C(=O)N/N=C/c1cc(Cl)ccc1O
InChIInChI=1S/C17H14ClN3O2S2/c1-10(24-17-20-13-4-2-3-5-15(13)25-17)16(23)21-19-9-11-8-12(18)6-7-14(11)22/h2-10,22H,1H3,(H,21,23)/b19-9+
InChIKeyUMOMJAVLEGOWNR-DJKKODMXSA-N
MW391.91 g/mol
LogP4.29
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]propanamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]propanamide (PubChem CID 135624586) has the molecular formula C17H14ClN3O2S2 and a molecular weight of 391.91 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]propanamide
PubChem CID135624586
Molecular FormulaC17H14ClN3O2S2
Molecular Weight391.91 g/mol
Exact Mass391.02
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]propanamide
SMILESCC(Sc1nc2ccccc2s1)C(=O)N/N=C/c1cc(Cl)ccc1O
InChIInChI=1S/C17H14ClN3O2S2/c1-10(24-17-20-13-4-2-3-5-15(13)25-17)16(23)21-19-9-11-8-12(18)6-7-14(11)22/h2-10,22H,1H3,(H,21,23)/b19-9+
InChIKeyUMOMJAVLEGOWNR-DJKKODMXSA-N
XLogP4.29
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.91
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 136668271
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]propanamide
CID 4510790
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(4-methylphenyl)methylideneamino]propanamide
CID 86771762
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-chlorophenyl)propanamide
CID 7865333
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(2-hydroxyphenyl)ethylideneamino]propanamide
CID 4230731
2-(4-chlorophenyl)sulfanyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135473290
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-chlorophenyl)propan-1-one
CID 43412942
2-[(E)-N-[[(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-C-methylcarbonimidoyl]benzoic acid
CID 27522233
(2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135811904
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135811905
N'-[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]-2-hydroxybenzohydrazide
CID 97249038
N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 135782042

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]propanamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]propanamide (CID 135624586) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]propanamide is CC(Sc1nc2ccccc2s1)C(=O)N/N=C/c1cc(Cl)ccc1O.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]propanamide?
The InChIKey is UMOMJAVLEGOWNR-DJKKODMXSA-N. The full InChI is InChI=1S/C17H14ClN3O2S2/c1-10(24-17-20-13-4-2-3-5-15(13)25-17)16(23)21-19-9-11-8-12(18)6-7-14(11)22/h2-10,22H,1H3,(H,21,23)/b19-9+.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]propanamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]propanamide has a molecular weight of 391.91 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 135624586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).