N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide

C19H18N4O6S — CID 41136959

IUPACN-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
SMILESCCCn1/c(=N/C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc2c(C)ccc(OC)c21
InChIInChI=1S/C19H18N4O6S/c1-4-7-21-16-15(29-3)6-5-11(2)17(16)30-19(21)20-18(24)12-8-13(22(25)26)10-14(9-12)23(27)28/h5-6,8-10H,4,7H2,1-3H3/b20-19-
InChIKeyOPWYZFBXYHOZOT-VXPUYCOJSA-N
MW430.44 g/mol
LogP3.99
Rot. Bonds6

About N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide

N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide (PubChem CID 41136959) has the molecular formula C19H18N4O6S and a molecular weight of 430.44 g/mol. Its IUPAC name is N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
PubChem CID41136959
Molecular FormulaC19H18N4O6S
Molecular Weight430.44 g/mol
Exact Mass430.09
IUPAC NameN-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
SMILESCCCn1/c(=N/C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc2c(C)ccc(OC)c21
InChIInChI=1S/C19H18N4O6S/c1-4-7-21-16-15(29-3)6-5-11(2)17(16)30-19(21)20-18(24)12-8-13(22(25)26)10-14(9-12)23(27)28/h5-6,8-10H,4,7H2,1-3H3/b20-19-
InChIKeyOPWYZFBXYHOZOT-VXPUYCOJSA-N
XLogP3.99
TPSA129.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

N-(4,7-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 41149096
2-chloro-N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-5-nitrobenzamide
CID 41136958
N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 2150822
N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 41136943
N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 40885472
N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
CID 7541284
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 2150817
3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41136933
N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide
CID 41136909
3,4,5-triethoxy-N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885456
N-(4,6-difluoro-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 41136665
N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
CID 41136926

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide?
The IUPAC name of N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide (CID 41136959) is N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide.
What is the SMILES notation for N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide?
The canonical SMILES for N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide is CCCn1/c(=N/C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc2c(C)ccc(OC)c21.
What is the InChIKey of N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide?
The InChIKey is OPWYZFBXYHOZOT-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H18N4O6S/c1-4-7-21-16-15(29-3)6-5-11(2)17(16)30-19(21)20-18(24)12-8-13(22(25)26)10-14(9-12)23(27)28/h5-6,8-10H,4,7H2,1-3H3/b20-19-.
What are the key properties of N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide?
N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide has a molecular weight of 430.44 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide is sourced from PubChem (CID 41136959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).