N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-nitropyrazol-1-yl)propanamide

C14H14N6O3S — CID 76869184

IUPACN-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-nitropyrazol-1-yl)propanamide
SMILESCn1c(=NNC(=O)CCn2cc([N+](=O)[O-])cn2)sc2ccccc21
InChIInChI=1S/C14H14N6O3S/c1-18-11-4-2-3-5-12(11)24-14(18)17-16-13(21)6-7-19-9-10(8-15-19)20(22)23/h2-5,8-9H,6-7H2,1H3,(H,16,21)
InChIKeyYWSARZOMKSRDAJ-UHFFFAOYSA-N
MW346.37 g/mol
LogP1.37
Rot. Bonds5

About N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-nitropyrazol-1-yl)propanamide

N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-nitropyrazol-1-yl)propanamide (PubChem CID 76869184) has the molecular formula C14H14N6O3S and a molecular weight of 346.37 g/mol. Its IUPAC name is N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-nitropyrazol-1-yl)propanamide
PubChem CID76869184
Molecular FormulaC14H14N6O3S
Molecular Weight346.37 g/mol
Exact Mass346.08
IUPAC NameN-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-nitropyrazol-1-yl)propanamide
SMILESCn1c(=NNC(=O)CCn2cc([N+](=O)[O-])cn2)sc2ccccc21
InChIInChI=1S/C14H14N6O3S/c1-18-11-4-2-3-5-12(11)24-14(18)17-16-13(21)6-7-19-9-10(8-15-19)20(22)23/h2-5,8-9H,6-7H2,1H3,(H,16,21)
InChIKeyYWSARZOMKSRDAJ-UHFFFAOYSA-N
XLogP1.37
TPSA107.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 51.37
H-Bond Donors ≤ 51
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-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-[(2-phenylacetyl)amino]propanamide
CID 43054265
N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2,4-dinitrobenzamide
CID 6998819
cis-(1S,2R)-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-nitrocyclopropane-1-carboxamide
CID 129431705
N-(6-methyl-2-pyridinyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 60574033
methyl 3-(4-nitropyrazol-1-yl)propanoate
CID 4184227
3-methyl-N-[3-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinyl]-3-oxopropyl]benzamide
CID 42989923
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(4-nitropyrazol-1-yl)propanamide
CID 86836426
3-(4-nitropyrazol-1-yl)-N-(3-phenylprop-2-enyl)propanamide
CID 154748564
1-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-prop-2-ynylurea
CID 98433969
3-(4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 19393446
N-(5-ethyl-1,3-thiazol-2-yl)-3-(4-nitropyrazol-1-yl)propanamide
CID 71994013
2,4-difluoro-N-[3-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinyl]-3-oxopropyl]benzamide
CID 43054267

Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-nitropyrazol-1-yl)propanamide (CID 76869184) is N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-nitropyrazol-1-yl)propanamide is Cn1c(=NNC(=O)CCn2cc([N+](=O)[O-])cn2)sc2ccccc21.
What is the InChIKey of N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-nitropyrazol-1-yl)propanamide?
The InChIKey is YWSARZOMKSRDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O3S/c1-18-11-4-2-3-5-12(11)24-14(18)17-16-13(21)6-7-19-9-10(8-15-19)20(22)23/h2-5,8-9H,6-7H2,1H3,(H,16,21).
What are the key properties of N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-nitropyrazol-1-yl)propanamide?
N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-nitropyrazol-1-yl)propanamide has a molecular weight of 346.37 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 76869184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).