cis-(1S,2R)-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-nitrocyclopropane-1-carboxamide

C12H12N4O3S — CID 129431705

IUPACcis-(1S,2R)-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-nitrocyclopropane-1-carboxamide
SMILESCn1c(=NNC(=O)[C@H]2C[C@H]2[N+](=O)[O-])sc2ccccc21
InChIInChI=1S/C12H12N4O3S/c1-15-8-4-2-3-5-10(8)20-12(15)14-13-11(17)7-6-9(7)16(18)19/h2-5,7,9H,6H2,1H3,(H,13,17)/t7-,9+/m0/s1
InChIKeyOJLCJUQOQZKPJI-IONNQARKSA-N
MW292.32 g/mol
LogP0.84
Rot. Bonds3

About cis-(1S,2R)-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-nitrocyclopropane-1-carboxamide

cis-(1S,2R)-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-nitrocyclopropane-1-carboxamide (PubChem CID 129431705) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is cis-(1S,2R)-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-nitrocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-nitrocyclopropane-1-carboxamide
PubChem CID129431705
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Namecis-(1S,2R)-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-nitrocyclopropane-1-carboxamide
SMILESCn1c(=NNC(=O)[C@H]2C[C@H]2[N+](=O)[O-])sc2ccccc21
InChIInChI=1S/C12H12N4O3S/c1-15-8-4-2-3-5-10(8)20-12(15)14-13-11(17)7-6-9(7)16(18)19/h2-5,7,9H,6H2,1H3,(H,13,17)/t7-,9+/m0/s1
InChIKeyOJLCJUQOQZKPJI-IONNQARKSA-N
XLogP0.84
TPSA89.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 50.84
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

(3R)-1-cyclopropyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-oxopyrrolidine-3-carboxamide
CID 129433656
N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2,4-dinitrobenzamide
CID 6998819
ethyl N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbamate
CID 6013283
[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea
CID 5407964
[(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea
CID 798473
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide
CID 86932554
2-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
CID 6900940
2-fluoro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
CID 6900936
N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-nitropyrazol-1-yl)propanamide
CID 76869184
1-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-prop-2-ynylurea
CID 98433969
1-(1,4-dioxan-2-ylmethyl)-3-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]urea
CID 91942521
2,5-dichloro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiophene-3-carboxamide
CID 7087730

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-nitrocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-nitrocyclopropane-1-carboxamide (CID 129431705) is cis-(1S,2R)-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-nitrocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-nitrocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-nitrocyclopropane-1-carboxamide is Cn1c(=NNC(=O)[C@H]2C[C@H]2[N+](=O)[O-])sc2ccccc21.
What is the InChIKey of cis-(1S,2R)-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-nitrocyclopropane-1-carboxamide?
The InChIKey is OJLCJUQOQZKPJI-IONNQARKSA-N. The full InChI is InChI=1S/C12H12N4O3S/c1-15-8-4-2-3-5-10(8)20-12(15)14-13-11(17)7-6-9(7)16(18)19/h2-5,7,9H,6H2,1H3,(H,13,17)/t7-,9+/m0/s1.
What are the key properties of cis-(1S,2R)-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-nitrocyclopropane-1-carboxamide?
cis-(1S,2R)-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-nitrocyclopropane-1-carboxamide has a molecular weight of 292.32 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-nitrocyclopropane-1-carboxamide is sourced from PubChem (CID 129431705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).