4-[N-(1,3-benzothiazol-2-ylamino)-C-ethylcarbonimidoyl]phenol

C16H15N3OS — CID 3270340

IUPAC4-[N-(1,3-benzothiazol-2-ylamino)-C-ethylcarbonimidoyl]phenol
SMILESCCC(=NNc1nc2ccccc2s1)c1ccc(O)cc1
InChIInChI=1S/C16H15N3OS/c1-2-13(11-7-9-12(20)10-8-11)18-19-16-17-14-5-3-4-6-15(14)21-16/h3-10,20H,2H2,1H3,(H,17,19)
InChIKeyNYMRVCBDPMLRPF-UHFFFAOYSA-N
MW297.38 g/mol
LogP4.23
Rot. Bonds4

About 4-[N-(1,3-benzothiazol-2-ylamino)-C-ethylcarbonimidoyl]phenol

4-[N-(1,3-benzothiazol-2-ylamino)-C-ethylcarbonimidoyl]phenol (PubChem CID 3270340) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-[N-(1,3-benzothiazol-2-ylamino)-C-ethylcarbonimidoyl]phenol.

Molecular Properties

Compound Name4-[N-(1,3-benzothiazol-2-ylamino)-C-ethylcarbonimidoyl]phenol
PubChem CID3270340
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name4-[N-(1,3-benzothiazol-2-ylamino)-C-ethylcarbonimidoyl]phenol
SMILESCCC(=NNc1nc2ccccc2s1)c1ccc(O)cc1
InChIInChI=1S/C16H15N3OS/c1-2-13(11-7-9-12(20)10-8-11)18-19-16-17-14-5-3-4-6-15(14)21-16/h3-10,20H,2H2,1H3,(H,17,19)
InChIKeyNYMRVCBDPMLRPF-UHFFFAOYSA-N
XLogP4.23
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-ethylcarbonimidoyl]-4-methylphenol
CID 135673260
2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-(4-methoxyphenyl)propylideneamino]acetamide
CID 9031304
N-[[2-(1H-benzimidazol-2-yl)-1-phenylethylidene]amino]-1,3-benzothiazol-2-amine
CID 3489613
N-[1-(4-phenylmethoxyphenyl)ethylideneamino]-1,3-benzothiazol-2-amine
CID 3249853
N-[(Z)-4-phenylbutan-2-ylideneamino]-1,3-benzothiazol-2-amine
CID 9017097
ethyl 3-(1,3-benzothiazol-2-ylhydrazinylidene)butanoate
CID 71353880
N-(1-pyridin-3-ylethylideneamino)-1,3-benzothiazol-2-amine
CID 4283631
N-[(E)-1-(2-aminophenyl)ethylideneamino]-1,3-benzothiazol-2-amine
CID 162655441
N-[(Z)-1-(3-fluorophenyl)ethylideneamino]-1,3-benzothiazol-2-amine
CID 29223445
N'-(1,3-benzothiazol-2-ylamino)-N-[(2-ethylphenyl)methylidene]ethanimidamide
CID 138517648
2-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(4-methylphenyl)carbonimidoyl]-3-hydroxyinden-1-one
CID 135472842
N-[(Z)-1-[3-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzothiazol-2-amine
CID 9017037

Frequently Asked Questions

What is the IUPAC name of 4-[N-(1,3-benzothiazol-2-ylamino)-C-ethylcarbonimidoyl]phenol?
The IUPAC name of 4-[N-(1,3-benzothiazol-2-ylamino)-C-ethylcarbonimidoyl]phenol (CID 3270340) is 4-[N-(1,3-benzothiazol-2-ylamino)-C-ethylcarbonimidoyl]phenol.
What is the SMILES notation for 4-[N-(1,3-benzothiazol-2-ylamino)-C-ethylcarbonimidoyl]phenol?
The canonical SMILES for 4-[N-(1,3-benzothiazol-2-ylamino)-C-ethylcarbonimidoyl]phenol is CCC(=NNc1nc2ccccc2s1)c1ccc(O)cc1.
What is the InChIKey of 4-[N-(1,3-benzothiazol-2-ylamino)-C-ethylcarbonimidoyl]phenol?
The InChIKey is NYMRVCBDPMLRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-2-13(11-7-9-12(20)10-8-11)18-19-16-17-14-5-3-4-6-15(14)21-16/h3-10,20H,2H2,1H3,(H,17,19).
What are the key properties of 4-[N-(1,3-benzothiazol-2-ylamino)-C-ethylcarbonimidoyl]phenol?
4-[N-(1,3-benzothiazol-2-ylamino)-C-ethylcarbonimidoyl]phenol has a molecular weight of 297.38 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(1,3-benzothiazol-2-ylamino)-C-ethylcarbonimidoyl]phenol is sourced from PubChem (CID 3270340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).