3-(1,3-benzothiazol-2-yl)-6-chloro-8-nitrochromen-2-imine

C16H8ClN3O3S — CID 5209791

IUPAC3-(1,3-benzothiazol-2-yl)-6-chloro-8-nitrochromen-2-imine
SMILES[H]/N=c1\oc2c([N+](=O)[O-])cc(Cl)cc2cc1-c1nc2ccccc2s1
InChIInChI=1S/C16H8ClN3O3S/c17-9-5-8-6-10(15(18)23-14(8)12(7-9)20(21)22)16-19-11-3-1-2-4-13(11)24-16/h1-7,18H/b18-15-
InChIKeyGJPCEBCBEXOPAB-SDXDJHTJSA-N
MW357.78 g/mol
LogP4.75
Rot. Bonds2

About 3-(1,3-benzothiazol-2-yl)-6-chloro-8-nitrochromen-2-imine

3-(1,3-benzothiazol-2-yl)-6-chloro-8-nitrochromen-2-imine (PubChem CID 5209791) has the molecular formula C16H8ClN3O3S and a molecular weight of 357.78 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-6-chloro-8-nitrochromen-2-imine.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-6-chloro-8-nitrochromen-2-imine
PubChem CID5209791
Molecular FormulaC16H8ClN3O3S
Molecular Weight357.78 g/mol
Exact Mass357.00
IUPAC Name3-(1,3-benzothiazol-2-yl)-6-chloro-8-nitrochromen-2-imine
SMILES[H]/N=c1\oc2c([N+](=O)[O-])cc(Cl)cc2cc1-c1nc2ccccc2s1
InChIInChI=1S/C16H8ClN3O3S/c17-9-5-8-6-10(15(18)23-14(8)12(7-9)20(21)22)16-19-11-3-1-2-4-13(11)24-16/h1-7,18H/b18-15-
InChIKeyGJPCEBCBEXOPAB-SDXDJHTJSA-N
XLogP4.75
TPSA93.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.78
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-methyl-7-nitro-1-benzofuran
CID 70200690
N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-5-nitrofuran-2-carboxamide
CID 19630916
N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-nitrobenzamide
CID 17110390
8-(1,3-benzothiazol-2-yl)-4-(3-chlorophenyl)-3-methylchromen-2-one
CID 164684256
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-4-chloro-3-nitrobenzamide
CID 22781658
N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 2911609
2-(1,3-benzothiazol-2-yl)-6-bromo-4-nitroaniline
CID 19930351
3-(1,3-benzothiazol-2-yl)-6,8-dibromochromen-2-one
CID 3608615
2,5-dichloro-7-nitro-1,3-benzoxazole
CID 137332747
N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17316306
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-chloro-3-nitrobenzamide
CID 3668346
2-(6-nitro-1,3-benzothiazol-2-yl)phenol
CID 162639439

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-6-chloro-8-nitrochromen-2-imine?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-6-chloro-8-nitrochromen-2-imine (CID 5209791) is 3-(1,3-benzothiazol-2-yl)-6-chloro-8-nitrochromen-2-imine.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-6-chloro-8-nitrochromen-2-imine?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-6-chloro-8-nitrochromen-2-imine is [H]/N=c1\oc2c([N+](=O)[O-])cc(Cl)cc2cc1-c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-6-chloro-8-nitrochromen-2-imine?
The InChIKey is GJPCEBCBEXOPAB-SDXDJHTJSA-N. The full InChI is InChI=1S/C16H8ClN3O3S/c17-9-5-8-6-10(15(18)23-14(8)12(7-9)20(21)22)16-19-11-3-1-2-4-13(11)24-16/h1-7,18H/b18-15-.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-6-chloro-8-nitrochromen-2-imine?
3-(1,3-benzothiazol-2-yl)-6-chloro-8-nitrochromen-2-imine has a molecular weight of 357.78 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-6-chloro-8-nitrochromen-2-imine is sourced from PubChem (CID 5209791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).