N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide

C18H17N3O3S — CID 41235704

IUPACN-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
SMILESCC(C)c1ccc2c(c1)s/c(=N\C(=O)c1ccccc1[N+](=O)[O-])n2C
InChIInChI=1S/C18H17N3O3S/c1-11(2)12-8-9-15-16(10-12)25-18(20(15)3)19-17(22)13-6-4-5-7-14(13)21(23)24/h4-11H,1-3H3/b19-18-
InChIKeyKZJGJYRCSOMJGP-HNENSFHCSA-N
MW355.42 g/mol
LogP4.01
Rot. Bonds3

About N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide

N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide (PubChem CID 41235704) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
PubChem CID41235704
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC NameN-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
SMILESCC(C)c1ccc2c(c1)s/c(=N\C(=O)c1ccccc1[N+](=O)[O-])n2C
InChIInChI=1S/C18H17N3O3S/c1-11(2)12-8-9-15-16(10-12)25-18(20(15)3)19-17(22)13-6-4-5-7-14(13)21(23)24/h4-11H,1-3H3/b19-18-
InChIKeyKZJGJYRCSOMJGP-HNENSFHCSA-N
XLogP4.01
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl 3-methyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 5203688
2-ethylsulfonyl-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)benzamide
CID 40697537
2-ethylsulfanyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 41004794
N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 2151131
N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide
CID 5157855
methyl 3-[6-ethyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8612260
N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 3459558
methyl 2-[5,6-dimethyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7525007
N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 3293382
4-ethoxy-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)benzamide
CID 41235714
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide
CID 18572828
ethyl 2-[6-fluoro-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4198303

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
The IUPAC name of N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide (CID 41235704) is N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide.
What is the SMILES notation for N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
The canonical SMILES for N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide is CC(C)c1ccc2c(c1)s/c(=N\C(=O)c1ccccc1[N+](=O)[O-])n2C.
What is the InChIKey of N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
The InChIKey is KZJGJYRCSOMJGP-HNENSFHCSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-11(2)12-8-9-15-16(10-12)25-18(20(15)3)19-17(22)13-6-4-5-7-14(13)21(23)24/h4-11H,1-3H3/b19-18-.
What are the key properties of N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide has a molecular weight of 355.42 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide is sourced from PubChem (CID 41235704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).