5-chloro-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-nitrobenzamide

C16H10ClN3O5S — CID 7154089

IUPAC5-chloro-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-nitrobenzamide
SMILESCn1/c(=N/C(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2cc3c(cc21)OCO3
InChIInChI=1S/C16H10ClN3O5S/c1-19-11-5-12-13(25-7-24-12)6-14(11)26-16(19)18-15(21)9-4-8(17)2-3-10(9)20(22)23/h2-6H,7H2,1H3/b18-16-
InChIKeyOWEXFTYAWXNJRW-VLGSPTGOSA-N
MW391.79 g/mol
LogP3.27
Rot. Bonds2

About 5-chloro-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-nitrobenzamide

5-chloro-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-nitrobenzamide (PubChem CID 7154089) has the molecular formula C16H10ClN3O5S and a molecular weight of 391.79 g/mol. Its IUPAC name is 5-chloro-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-nitrobenzamide
PubChem CID7154089
Molecular FormulaC16H10ClN3O5S
Molecular Weight391.79 g/mol
Exact Mass391.00
IUPAC Name5-chloro-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-nitrobenzamide
SMILESCn1/c(=N/C(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2cc3c(cc21)OCO3
InChIInChI=1S/C16H10ClN3O5S/c1-19-11-5-12-13(25-7-24-12)6-14(11)26-16(19)18-15(21)9-4-8(17)2-3-10(9)20(22)23/h2-6H,7H2,1H3/b18-16-
InChIKeyOWEXFTYAWXNJRW-VLGSPTGOSA-N
XLogP3.27
TPSA95.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.79
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-nitro-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 41136332
5-chloro-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-carboxamide
CID 7154015
5-chloro-N-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 4293731
2,5-dichloro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 41007011
N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3-nitrobenzamide
CID 7153916
2,5-dichloro-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41047770
4-ethylsulfonyl-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 7553245
N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3-nitro-4-piperidin-1-ylbenzamide
CID 43978974
N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-4-propan-2-ylsulfonylbenzamide
CID 42523042
2-chloro-5-nitro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 41007375
ethyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 4997257
methyl 2-[2-(2-nitrobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 41006692

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-nitrobenzamide (CID 7154089) is 5-chloro-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-nitrobenzamide is Cn1/c(=N/C(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2cc3c(cc21)OCO3.
What is the InChIKey of 5-chloro-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-nitrobenzamide?
The InChIKey is OWEXFTYAWXNJRW-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H10ClN3O5S/c1-19-11-5-12-13(25-7-24-12)6-14(11)26-16(19)18-15(21)9-4-8(17)2-3-10(9)20(22)23/h2-6H,7H2,1H3/b18-16-.
What are the key properties of 5-chloro-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-nitrobenzamide?
5-chloro-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-nitrobenzamide has a molecular weight of 391.79 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-nitrobenzamide is sourced from PubChem (CID 7154089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).