N-tert-butyl-1-hydroxy-N'-(3-methoxy-2-methylbenzoyl)-2-sulfanyl-2,3,1-benzodiazaborinine-7-carbohydrazide

C21H25BN4O4S — CID 145046567

IUPACN-tert-butyl-1-hydroxy-N'-(3-methoxy-2-methylbenzoyl)-2-sulfanyl-2,3,1-benzodiazaborinine-7-carbohydrazide
SMILESCOc1cccc(C(=O)NN(C(=O)c2ccc3c(c2)B(O)N(S)N=C3)C(C)(C)C)c1C
InChIInChI=1S/C21H25BN4O4S/c1-13-16(7-6-8-18(13)30-5)19(27)24-25(21(2,3)4)20(28)14-9-10-15-12-23-26(31)22(29)17(15)11-14/h6-12,29,31H,1-5H3,(H,24,27)
InChIKeyMSGNHYWBTGYWNO-UHFFFAOYSA-N
MW440.33 g/mol
LogP1.77
Rot. Bonds3

About N-tert-butyl-1-hydroxy-N'-(3-methoxy-2-methylbenzoyl)-2-sulfanyl-2,3,1-benzodiazaborinine-7-carbohydrazide

N-tert-butyl-1-hydroxy-N'-(3-methoxy-2-methylbenzoyl)-2-sulfanyl-2,3,1-benzodiazaborinine-7-carbohydrazide (PubChem CID 145046567) has the molecular formula C21H25BN4O4S and a molecular weight of 440.33 g/mol. Its IUPAC name is N-tert-butyl-1-hydroxy-N'-(3-methoxy-2-methylbenzoyl)-2-sulfanyl-2,3,1-benzodiazaborinine-7-carbohydrazide.

Molecular Properties

Compound NameN-tert-butyl-1-hydroxy-N'-(3-methoxy-2-methylbenzoyl)-2-sulfanyl-2,3,1-benzodiazaborinine-7-carbohydrazide
PubChem CID145046567
Molecular FormulaC21H25BN4O4S
Molecular Weight440.33 g/mol
Exact Mass440.17
IUPAC NameN-tert-butyl-1-hydroxy-N'-(3-methoxy-2-methylbenzoyl)-2-sulfanyl-2,3,1-benzodiazaborinine-7-carbohydrazide
SMILESCOc1cccc(C(=O)NN(C(=O)c2ccc3c(c2)B(O)N(S)N=C3)C(C)(C)C)c1C
InChIInChI=1S/C21H25BN4O4S/c1-13-16(7-6-8-18(13)30-5)19(27)24-25(21(2,3)4)20(28)14-9-10-15-12-23-26(31)22(29)17(15)11-14/h6-12,29,31H,1-5H3,(H,24,27)
InChIKeyMSGNHYWBTGYWNO-UHFFFAOYSA-N
XLogP1.77
TPSA94.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-1-hydroxy-N'-(3-methoxy-2-methylbenzoyl)-2H-2,3,1-benzodiazaborinine-7-carbohydrazide
CID 131746789
N'-tert-butyl-N'-(3,4-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide
CID 22400604
N-tert-butyl-2,4,6-trideuterio-N'-(3-methoxy-2-methylbenzoyl)-3,5-bis(trideuteriomethyl)benzohydrazide
CID 131709106
N'-tert-butyl-N'-[3-(dibromomethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide
CID 140887110
N'-tert-butyl-3-methoxy-2-methyl-N'-[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]benzohydrazide
CID 140707543
sodium;N'-tert-butyl-N'-[4-(dibromomethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;N'-tert-butyl-N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;methanolate
CID 158164217
[4-[tert-butyl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-2-[(E)-2-methylbut-1-enyl]phenyl]-methoxyborinic acid
CID 145046550
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2,3-dimethoxybenzohydrazide
CID 101134353
N'-tert-butyl-2-iodo-N'-(3-iodo-5-methylbenzoyl)-3-methoxybenzohydrazide
CID 118012187
N'-benzoyl-N'-tert-butyl-2-methoxybenzohydrazide
CID 23164410
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide;methyl N-(methylcarbamoyloxy)ethanimidothioate
CID 174882016
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-nitrobenzohydrazide
CID 69296103

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-hydroxy-N'-(3-methoxy-2-methylbenzoyl)-2-sulfanyl-2,3,1-benzodiazaborinine-7-carbohydrazide?
The IUPAC name of N-tert-butyl-1-hydroxy-N'-(3-methoxy-2-methylbenzoyl)-2-sulfanyl-2,3,1-benzodiazaborinine-7-carbohydrazide (CID 145046567) is N-tert-butyl-1-hydroxy-N'-(3-methoxy-2-methylbenzoyl)-2-sulfanyl-2,3,1-benzodiazaborinine-7-carbohydrazide.
What is the SMILES notation for N-tert-butyl-1-hydroxy-N'-(3-methoxy-2-methylbenzoyl)-2-sulfanyl-2,3,1-benzodiazaborinine-7-carbohydrazide?
The canonical SMILES for N-tert-butyl-1-hydroxy-N'-(3-methoxy-2-methylbenzoyl)-2-sulfanyl-2,3,1-benzodiazaborinine-7-carbohydrazide is COc1cccc(C(=O)NN(C(=O)c2ccc3c(c2)B(O)N(S)N=C3)C(C)(C)C)c1C.
What is the InChIKey of N-tert-butyl-1-hydroxy-N'-(3-methoxy-2-methylbenzoyl)-2-sulfanyl-2,3,1-benzodiazaborinine-7-carbohydrazide?
The InChIKey is MSGNHYWBTGYWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BN4O4S/c1-13-16(7-6-8-18(13)30-5)19(27)24-25(21(2,3)4)20(28)14-9-10-15-12-23-26(31)22(29)17(15)11-14/h6-12,29,31H,1-5H3,(H,24,27).
What are the key properties of N-tert-butyl-1-hydroxy-N'-(3-methoxy-2-methylbenzoyl)-2-sulfanyl-2,3,1-benzodiazaborinine-7-carbohydrazide?
N-tert-butyl-1-hydroxy-N'-(3-methoxy-2-methylbenzoyl)-2-sulfanyl-2,3,1-benzodiazaborinine-7-carbohydrazide has a molecular weight of 440.33 g/mol, XLogP of 1.77, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-hydroxy-N'-(3-methoxy-2-methylbenzoyl)-2-sulfanyl-2,3,1-benzodiazaborinine-7-carbohydrazide is sourced from PubChem (CID 145046567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).