2-[4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-nitrophenyl]sulfanylethanol

C16H14N4O3S2 — CID 3502572

IUPAC2-[4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-nitrophenyl]sulfanylethanol
SMILESO=[N+]([O-])c1cc(C=NNc2nc3ccccc3s2)ccc1SCCO
InChIInChI=1S/C16H14N4O3S2/c21-7-8-24-15-6-5-11(9-13(15)20(22)23)10-17-19-16-18-12-3-1-2-4-14(12)25-16/h1-6,9-10,21H,7-8H2,(H,18,19)
InChIKeyDYSNKXLZSUSHJU-UHFFFAOYSA-N
MW374.45 g/mol
LogP3.73
Rot. Bonds7

About 2-[4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-nitrophenyl]sulfanylethanol

2-[4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-nitrophenyl]sulfanylethanol (PubChem CID 3502572) has the molecular formula C16H14N4O3S2 and a molecular weight of 374.45 g/mol. Its IUPAC name is 2-[4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-nitrophenyl]sulfanylethanol.

Molecular Properties

Compound Name2-[4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-nitrophenyl]sulfanylethanol
PubChem CID3502572
Molecular FormulaC16H14N4O3S2
Molecular Weight374.45 g/mol
Exact Mass374.05
IUPAC Name2-[4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-nitrophenyl]sulfanylethanol
SMILESO=[N+]([O-])c1cc(C=NNc2nc3ccccc3s2)ccc1SCCO
InChIInChI=1S/C16H14N4O3S2/c21-7-8-24-15-6-5-11(9-13(15)20(22)23)10-17-19-16-18-12-3-1-2-4-14(12)25-16/h1-6,9-10,21H,7-8H2,(H,18,19)
InChIKeyDYSNKXLZSUSHJU-UHFFFAOYSA-N
XLogP3.73
TPSA100.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-6-nitro-1,3-benzothiazol-2-amine
CID 6034265
2-[4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylethanol
CID 39378671
N-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]-2-phenylacetamide
CID 6142556
N-[(Z)-(3,4-diethoxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510799
2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide
CID 9031064
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide
CID 9358696
N-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-phenoxyacetamide
CID 3430355
1-ethyl-3-[(E)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]thiourea
CID 39378546
N-[(E)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 5334769
2-[(2Z)-2-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylidene]hydrazinyl]-5-nitro-N,N-bis(prop-2-enyl)benzenesulfonamide
CID 124530050
N-[[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 2851090
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzoic acid
CID 3146680

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-nitrophenyl]sulfanylethanol?
The IUPAC name of 2-[4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-nitrophenyl]sulfanylethanol (CID 3502572) is 2-[4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-nitrophenyl]sulfanylethanol.
What is the SMILES notation for 2-[4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-nitrophenyl]sulfanylethanol?
The canonical SMILES for 2-[4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-nitrophenyl]sulfanylethanol is O=[N+]([O-])c1cc(C=NNc2nc3ccccc3s2)ccc1SCCO.
What is the InChIKey of 2-[4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-nitrophenyl]sulfanylethanol?
The InChIKey is DYSNKXLZSUSHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S2/c21-7-8-24-15-6-5-11(9-13(15)20(22)23)10-17-19-16-18-12-3-1-2-4-14(12)25-16/h1-6,9-10,21H,7-8H2,(H,18,19).
What are the key properties of 2-[4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-nitrophenyl]sulfanylethanol?
2-[4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-nitrophenyl]sulfanylethanol has a molecular weight of 374.45 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-nitrophenyl]sulfanylethanol is sourced from PubChem (CID 3502572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).