7-chloro-4-methyl-2-(2-methyl-4-nitrobenzene-6-id-1-yl)sulfanyl-1,3-benzothiazole;yttrium

C15H10ClN2O2S2Y- — CID 58631992

IUPAC7-chloro-4-methyl-2-(2-methyl-4-nitrobenzene-6-id-1-yl)sulfanyl-1,3-benzothiazole;yttrium
SMILESCc1cc([N+](=O)[O-])c[c-]c1Sc1nc2c(C)ccc(Cl)c2s1.[Y]
InChIInChI=1S/C15H10ClN2O2S2.Y/c1-8-3-5-11(16)14-13(8)17-15(22-14)21-12-6-4-10(18(19)20)7-9(12)2;/h3-5,7H,1-2H3;/q-1;
InChIKeyIQZGRXGPSHQHBU-UHFFFAOYSA-N
MW438.75 g/mol
LogP5.42
Rot. Bonds3

About 7-chloro-4-methyl-2-(2-methyl-4-nitrobenzene-6-id-1-yl)sulfanyl-1,3-benzothiazole;yttrium

7-chloro-4-methyl-2-(2-methyl-4-nitrobenzene-6-id-1-yl)sulfanyl-1,3-benzothiazole;yttrium (PubChem CID 58631992) has the molecular formula C15H10ClN2O2S2Y- and a molecular weight of 438.75 g/mol. Its IUPAC name is 7-chloro-4-methyl-2-(2-methyl-4-nitrobenzene-6-id-1-yl)sulfanyl-1,3-benzothiazole;yttrium.

Molecular Properties

Compound Name7-chloro-4-methyl-2-(2-methyl-4-nitrobenzene-6-id-1-yl)sulfanyl-1,3-benzothiazole;yttrium
PubChem CID58631992
Molecular FormulaC15H10ClN2O2S2Y-
Molecular Weight438.75 g/mol
Exact Mass437.89
IUPAC Name7-chloro-4-methyl-2-(2-methyl-4-nitrobenzene-6-id-1-yl)sulfanyl-1,3-benzothiazole;yttrium
SMILESCc1cc([N+](=O)[O-])c[c-]c1Sc1nc2c(C)ccc(Cl)c2s1.[Y]
InChIInChI=1S/C15H10ClN2O2S2.Y/c1-8-3-5-11(16)14-13(8)17-15(22-14)21-12-6-4-10(18(19)20)7-9(12)2;/h3-5,7H,1-2H3;/q-1;
InChIKeyIQZGRXGPSHQHBU-UHFFFAOYSA-N
XLogP5.42
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.75
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-chloro-N-(2-chloro-4-nitrophenyl)-4-methyl-1,3-benzothiazol-2-amine
CID 21129901
1-chloro-2-methyl-4-nitrobenzene;sulfane
CID 162192887
5-chloro-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 7192936
2-(4-chloro-3-methylphenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 91674261
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-nitrophenyl)acetamide
CID 43964861
7-methoxy-4-methyl-2-(4-nitrophenyl)-1,3-benzothiazole
CID 126501624
3-tert-butyl-2-chloro-8-methyl-6-nitroquinoline
CID 63382509
7-chloro-8-methyl-N-(2-methyl-4-nitrophenyl)quinolin-4-amine
CID 43860082
2-chloro-3-[(2-methyl-4-nitrophenoxy)methyl]pyridine
CID 113338052
2-(4-chloro-3-methylphenyl)sulfonyl-5-nitropyridine
CID 118230894
2-(2,5-dichlorophenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 95910864
(E)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(3-nitrophenyl)prop-2-enamide
CID 30711451

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-methyl-2-(2-methyl-4-nitrobenzene-6-id-1-yl)sulfanyl-1,3-benzothiazole;yttrium?
The IUPAC name of 7-chloro-4-methyl-2-(2-methyl-4-nitrobenzene-6-id-1-yl)sulfanyl-1,3-benzothiazole;yttrium (CID 58631992) is 7-chloro-4-methyl-2-(2-methyl-4-nitrobenzene-6-id-1-yl)sulfanyl-1,3-benzothiazole;yttrium.
What is the SMILES notation for 7-chloro-4-methyl-2-(2-methyl-4-nitrobenzene-6-id-1-yl)sulfanyl-1,3-benzothiazole;yttrium?
The canonical SMILES for 7-chloro-4-methyl-2-(2-methyl-4-nitrobenzene-6-id-1-yl)sulfanyl-1,3-benzothiazole;yttrium is Cc1cc([N+](=O)[O-])c[c-]c1Sc1nc2c(C)ccc(Cl)c2s1.[Y].
What is the InChIKey of 7-chloro-4-methyl-2-(2-methyl-4-nitrobenzene-6-id-1-yl)sulfanyl-1,3-benzothiazole;yttrium?
The InChIKey is IQZGRXGPSHQHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN2O2S2.Y/c1-8-3-5-11(16)14-13(8)17-15(22-14)21-12-6-4-10(18(19)20)7-9(12)2;/h3-5,7H,1-2H3;/q-1;.
What are the key properties of 7-chloro-4-methyl-2-(2-methyl-4-nitrobenzene-6-id-1-yl)sulfanyl-1,3-benzothiazole;yttrium?
7-chloro-4-methyl-2-(2-methyl-4-nitrobenzene-6-id-1-yl)sulfanyl-1,3-benzothiazole;yttrium has a molecular weight of 438.75 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-methyl-2-(2-methyl-4-nitrobenzene-6-id-1-yl)sulfanyl-1,3-benzothiazole;yttrium is sourced from PubChem (CID 58631992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).