2,2-dimethyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide

C15H15N3O3S — CID 5103875

IUPAC2,2-dimethyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
SMILESC#CCn1/c(=N/C(=O)C(C)(C)C)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C15H15N3O3S/c1-5-8-17-11-7-6-10(18(20)21)9-12(11)22-14(17)16-13(19)15(2,3)4/h1,6-7,9H,8H2,2-4H3/b16-14-
InChIKeyBNMBLWFKRCQTNM-PEZBUJJGSA-N
MW317.37 g/mol
LogP2.72
Rot. Bonds2

About 2,2-dimethyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide

2,2-dimethyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide (PubChem CID 5103875) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is 2,2-dimethyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
PubChem CID5103875
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name2,2-dimethyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
SMILESC#CCn1/c(=N/C(=O)C(C)(C)C)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C15H15N3O3S/c1-5-8-17-11-7-6-10(18(20)21)9-12(11)22-14(17)16-13(19)15(2,3)4/h1,6-7,9H,8H2,2-4H3/b16-14-
InChIKeyBNMBLWFKRCQTNM-PEZBUJJGSA-N
XLogP2.72
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.72
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide?
The IUPAC name of 2,2-dimethyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide (CID 5103875) is 2,2-dimethyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide.
What is the SMILES notation for 2,2-dimethyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide?
The canonical SMILES for 2,2-dimethyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide is C#CCn1/c(=N/C(=O)C(C)(C)C)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2,2-dimethyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide?
The InChIKey is BNMBLWFKRCQTNM-PEZBUJJGSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-5-8-17-11-7-6-10(18(20)21)9-12(11)22-14(17)16-13(19)15(2,3)4/h1,6-7,9H,8H2,2-4H3/b16-14-.
What are the key properties of 2,2-dimethyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide?
2,2-dimethyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide has a molecular weight of 317.37 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide is sourced from PubChem (CID 5103875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).