N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide

C18H13N3O5S2 — CID 4525981

IUPACN-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
SMILESC#CCn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C18H13N3O5S2/c1-3-10-20-15-9-8-12(28(2,25)26)11-16(15)27-18(20)19-17(22)13-6-4-5-7-14(13)21(23)24/h1,4-9,11H,10H2,2H3/b19-18-
InChIKeyNQQPDKZDPOJVPN-HNENSFHCSA-N
MW415.45 g/mol
LogP2.39
Rot. Bonds4

About N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide

N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide (PubChem CID 4525981) has the molecular formula C18H13N3O5S2 and a molecular weight of 415.45 g/mol. Its IUPAC name is N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
PubChem CID4525981
Molecular FormulaC18H13N3O5S2
Molecular Weight415.45 g/mol
Exact Mass415.03
IUPAC NameN-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
SMILESC#CCn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C18H13N3O5S2/c1-3-10-20-15-9-8-12(28(2,25)26)11-16(15)27-18(20)19-17(22)13-6-4-5-7-14(13)21(23)24/h1,4-9,11H,10H2,2H3/b19-18-
InChIKeyNQQPDKZDPOJVPN-HNENSFHCSA-N
XLogP2.39
TPSA111.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
The IUPAC name of N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide (CID 4525981) is N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide.
What is the SMILES notation for N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
The canonical SMILES for N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide is C#CCn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
The InChIKey is NQQPDKZDPOJVPN-HNENSFHCSA-N. The full InChI is InChI=1S/C18H13N3O5S2/c1-3-10-20-15-9-8-12(28(2,25)26)11-16(15)27-18(20)19-17(22)13-6-4-5-7-14(13)21(23)24/h1,4-9,11H,10H2,2H3/b19-18-.
What are the key properties of N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide has a molecular weight of 415.45 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide is sourced from PubChem (CID 4525981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).