N-(cyclopropylmethyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-propylacetamide

C16H19N3O3S2 — CID 7854269

IUPACN-(cyclopropylmethyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-propylacetamide
SMILESCCCN(CC1CC1)C(=O)CSc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C16H19N3O3S2/c1-2-7-18(9-11-3-4-11)15(20)10-23-16-17-13-6-5-12(19(21)22)8-14(13)24-16/h5-6,8,11H,2-4,7,9-10H2,1H3
InChIKeyBOWZSIAFRNCMPC-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.95
Rot. Bonds8

About N-(cyclopropylmethyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-propylacetamide

N-(cyclopropylmethyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-propylacetamide (PubChem CID 7854269) has the molecular formula C16H19N3O3S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-propylacetamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-propylacetamide
PubChem CID7854269
Molecular FormulaC16H19N3O3S2
Molecular Weight365.48 g/mol
Exact Mass365.09
IUPAC NameN-(cyclopropylmethyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-propylacetamide
SMILESCCCN(CC1CC1)C(=O)CSc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C16H19N3O3S2/c1-2-7-18(9-11-3-4-11)15(20)10-23-16-17-13-6-5-12(19(21)22)8-14(13)24-16/h5-6,8,11H,2-4,7,9-10H2,1H3
InChIKeyBOWZSIAFRNCMPC-UHFFFAOYSA-N
XLogP3.95
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.95
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-propylacetamide?
The IUPAC name of N-(cyclopropylmethyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-propylacetamide (CID 7854269) is N-(cyclopropylmethyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-propylacetamide.
What is the SMILES notation for N-(cyclopropylmethyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-propylacetamide?
The canonical SMILES for N-(cyclopropylmethyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-propylacetamide is CCCN(CC1CC1)C(=O)CSc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of N-(cyclopropylmethyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-propylacetamide?
The InChIKey is BOWZSIAFRNCMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S2/c1-2-7-18(9-11-3-4-11)15(20)10-23-16-17-13-6-5-12(19(21)22)8-14(13)24-16/h5-6,8,11H,2-4,7,9-10H2,1H3.
What are the key properties of N-(cyclopropylmethyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-propylacetamide?
N-(cyclopropylmethyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-propylacetamide has a molecular weight of 365.48 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-propylacetamide is sourced from PubChem (CID 7854269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).