tert-butyl N-[N'-[[4-[(2-bromoacetyl)amino]-3,5-dichlorophenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamate

C29H30BrCl2N5O5S — CID 59340945

IUPACtert-butyl N-[N'-[[4-[(2-bromoacetyl)amino]-3,5-dichlorophenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamate
SMILESC=CCOc1ccc(-c2nsc(C)c2C(=O)N/C(=N/Cc2cc(Cl)c(NC(=O)CBr)c(Cl)c2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H30BrCl2N5O5S/c1-6-11-41-19-9-7-18(8-10-19)24-23(16(2)43-37-24)26(39)35-27(36-28(40)42-29(3,4)5)33-15-17-12-20(31)25(21(32)13-17)34-22(38)14-30/h6-10,12-13H,1,11,14-15H2,2-5H3,(H,34,38)(H2,33,35,36,39,40)
InChIKeyKKXANAVVGPGIGL-UHFFFAOYSA-N
MW711.47 g/mol
LogP7.13
Rot. Bonds9

About tert-butyl N-[N'-[[4-[(2-bromoacetyl)amino]-3,5-dichlorophenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[[4-[(2-bromoacetyl)amino]-3,5-dichlorophenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamate (PubChem CID 59340945) has the molecular formula C29H30BrCl2N5O5S and a molecular weight of 711.47 g/mol. Its IUPAC name is tert-butyl N-[N'-[[4-[(2-bromoacetyl)amino]-3,5-dichlorophenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[[4-[(2-bromoacetyl)amino]-3,5-dichlorophenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamate
PubChem CID59340945
Molecular FormulaC29H30BrCl2N5O5S
Molecular Weight711.47 g/mol
Exact Mass709.05
IUPAC Nametert-butyl N-[N'-[[4-[(2-bromoacetyl)amino]-3,5-dichlorophenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamate
SMILESC=CCOc1ccc(-c2nsc(C)c2C(=O)N/C(=N/Cc2cc(Cl)c(NC(=O)CBr)c(Cl)c2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H30BrCl2N5O5S/c1-6-11-41-19-9-7-18(8-10-19)24-23(16(2)43-37-24)26(39)35-27(36-28(40)42-29(3,4)5)33-15-17-12-20(31)25(21(32)13-17)34-22(38)14-30/h6-10,12-13H,1,11,14-15H2,2-5H3,(H,34,38)(H2,33,35,36,39,40)
InChIKeyKKXANAVVGPGIGL-UHFFFAOYSA-N
XLogP7.13
TPSA131.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.47
LogP ≤ 57.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[[4-[(2-bromoacetyl)amino]-3,5-dichlorophenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[[4-[(2-bromoacetyl)amino]-3,5-dichlorophenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamate (CID 59340945) is tert-butyl N-[N'-[[4-[(2-bromoacetyl)amino]-3,5-dichlorophenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[[4-[(2-bromoacetyl)amino]-3,5-dichlorophenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[[4-[(2-bromoacetyl)amino]-3,5-dichlorophenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamate is C=CCOc1ccc(-c2nsc(C)c2C(=O)N/C(=N/Cc2cc(Cl)c(NC(=O)CBr)c(Cl)c2)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[N'-[[4-[(2-bromoacetyl)amino]-3,5-dichlorophenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamate?
The InChIKey is KKXANAVVGPGIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrCl2N5O5S/c1-6-11-41-19-9-7-18(8-10-19)24-23(16(2)43-37-24)26(39)35-27(36-28(40)42-29(3,4)5)33-15-17-12-20(31)25(21(32)13-17)34-22(38)14-30/h6-10,12-13H,1,11,14-15H2,2-5H3,(H,34,38)(H2,33,35,36,39,40).
What are the key properties of tert-butyl N-[N'-[[4-[(2-bromoacetyl)amino]-3,5-dichlorophenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-[[4-[(2-bromoacetyl)amino]-3,5-dichlorophenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamate has a molecular weight of 711.47 g/mol, XLogP of 7.13, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[[4-[(2-bromoacetyl)amino]-3,5-dichlorophenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 59340945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).